Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 3   > 3-[[[(2-CHLOROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-2-METHYL-BENZOIC ACID
2989-84-6 structure

3-[[[(2-CHLOROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-2-METHYL-BENZOIC ACID

Iupac Name:(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-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]pyrrolidine-2-carboxamide
CAS No.:2989-84-6
Molecular Weight:1041.21
Molecular Formula:C17H15CLN2O4S (isomer)
Names and Identifiers
Synonyms

BENZOIC ACID, 3-[[[(2-CHLOROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-2-METHYL-

Inchi
InChI=1S/C46H64N12O12S2/c47-18-5-4-9-29(40(64)51-24-38(50)62)54-45(69)35-10-6-19-58(35)46(70)34-25-72-71-20-17-39(63)52-31(22-27-11-13-28(59)14-12-27)42(66)55-32(21-26-7-2-1-3-8-26)43(67)53-30(15-16-36(48)60)41(65)56-33(23-37(49)61)44(68)57-34/h1-3,7-8,11-14,29-35,59H,4-6,9-10,15-25,47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,63)(H,53,67)(H,54,69)(H,55,66)(H,56,65)(H,57,68)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChkey
JIOHQWZEVLAAEZ-POFDKVPJSA-N
Canonical Smiles
C1CC(N(C1)C(=O)C2CSSCCC(=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)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Properties
Density
1.148
Boiling Point
552.5°C at 760 mmHg
Flash Point
154.5°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:1041.21g/mol
  • Molecular Formula:C17H15CLN2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:1040.421
  • Monoisotopic Mass:1040.421
  • Complexity:1920
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:12
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:450A^2
  • Heavy Atom Count:72
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzF2ASwBoPAAgCI AiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-21-61263452
  • Fax:86-21-61263399
Recommended Suppliers
  • Tel:86-21-61263452
  • Fax:86-21-61263399
 
<