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Piperidine, 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]- structure
Piperidine, 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]- structure

Piperidine, 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-

Iupac Name:methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
CAS No.: 1872382-47-2
Molecular Weight:795.01954
Modify Date.: 2022-03-30 20:17
1. Names and Identifiers
1.1 Name
Piperidine, 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-
1.2 CAS No.
1872382-47-2
1.3 CID
101043861
1.4 Molecular Formula
C11H13ClFN (isomer)
1.5 Inchi
InChI=1S/C43H66N6O8/c1-10-49(11-2)24-16-15-19-33(39(53)48-36(27-50)42(56)57-9)45-41(55)34(25-28(3)4)46-37(51)29(5)44-40(54)35(26-30-17-13-12-14-18-30)47-38(52)31-20-22-32(23-21-31)43(6,7)8/h12-14,17-18,20-23,28-29,33-36,50H,10-11,15-16,19,24-27H2,1-9H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t29-,33-,34-,35-,36-/m0/s1
1.6 InChkey
UMRRDXVUROEIKJ-JCXBGQGISA-N
1.7 Canonical Smiles
CCN(CC)CCCCC(C(=O)NC(CO)C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)C(C)(C)C
1.8 Isomers Smiles
CCN(CC)CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)C(C)(C)C
2. Computational chemical data
  • Molecular Weight: 795.01954g/mol
  • Molecular Formula: C11H13ClFN
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.5
  • Exact Mass: 794.49421308
  • Monoisotopic Mass: 794.49421308
  • Complexity: 1270
  • Rotatable Bond Count: 25
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 195
  • Heavy Atom Count: 57
  • Defined Atom Stereocenter Count: 5
  • 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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