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Home> Hot Product Listed P   > PB260505694
113-79-1 structure

PB260505694

Iupac Name:1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-
16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,
17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5-
(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CAS No.:113-79-1
Molecular Weight:1084.2316
Molecular Formula:C19H19N3O2S (isomer)
Names and Identifiers
Synonyms

2-methyl-n-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide AKOS008471231 MOLPORT-010-074-478 Z27917216

Inchi
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Canonical Smiles
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N
Isomers Smiles
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=
O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
Safety and Handling
Risk Statements
R20
Safety Statements
36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 113-79-1 EC: PB260505694 ·ECHA C&L Inventory for CAS: CAS: 113-79-1 EC: PB260505694
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1084.2316g/mol
  • Molecular Formula:C19H19N3O2S
  • Exact Mass:1083.437854
  • Monoisotopic Mass:1083.437854
  • Complexity:2070
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:515
  • Heavy Atom Count:75
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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