4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid

C37H65N7O8 — CID 24983167

IUPAC4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCC(=O)O)nn1
InChIInChI=1S/C37H65N7O8/c1-36(2,3)51-34(49)39-23-16-14-19-30(44-28-29(40-41-44)18-17-21-32(46)47)33(48)38-22-15-12-10-8-7-9-11-13-20-31(45)42-24-26-43(27-25-42)35(50)52-37(4,5)6/h28,30H,7-27H2,1-6H3,(H,38,48)(H,39,49)(H,46,47)/t30-/m0/s1
InChIKeyDMHXOGSOHKPREY-PMERELPUSA-N
MW735.97 g/mol
LogP5.63
Rot. Bonds22

About 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid

4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid (PubChem CID 24983167) has the molecular formula C37H65N7O8 and a molecular weight of 735.97 g/mol. Its IUPAC name is 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid
PubChem CID24983167
Molecular FormulaC37H65N7O8
Molecular Weight735.97 g/mol
Exact Mass735.49
IUPAC Name4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCC(=O)O)nn1
InChIInChI=1S/C37H65N7O8/c1-36(2,3)51-34(49)39-23-16-14-19-30(44-28-29(40-41-44)18-17-21-32(46)47)33(48)38-22-15-12-10-8-7-9-11-13-20-31(45)42-24-26-43(27-25-42)35(50)52-37(4,5)6/h28,30H,7-27H2,1-6H3,(H,38,48)(H,39,49)(H,46,47)/t30-/m0/s1
InChIKeyDMHXOGSOHKPREY-PMERELPUSA-N
XLogP5.63
TPSA185.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid with MolForge

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Related Compounds

Yu-mono-KE
CID 16066554
EK-Mono-SK
CID 24978569
Boc-KE
CID 24978596
Boc-KI
CID 24978597
EK-Mono-IK
CID 24983083
EK-Mono-IR
CID 24983194
Boc-KS
CID 24983197
Boc-KG
CID 24983077
EK-Mono-EK-DP
CID 24983168
Yu-mono-KI
CID 16066660
EK-Mono-GK
CID 24982160
Yu-mono-IK
CID 16066579

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid?
The IUPAC name of 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid (CID 24983167) is 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid is CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCC(=O)O)nn1.
What is the InChIKey of 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid?
The InChIKey is DMHXOGSOHKPREY-PMERELPUSA-N. The full InChI is InChI=1S/C37H65N7O8/c1-36(2,3)51-34(49)39-23-16-14-19-30(44-28-29(40-41-44)18-17-21-32(46)47)33(48)38-22-15-12-10-8-7-9-11-13-20-31(45)42-24-26-43(27-25-42)35(50)52-37(4,5)6/h28,30H,7-27H2,1-6H3,(H,38,48)(H,39,49)(H,46,47)/t30-/m0/s1.
What are the key properties of 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid?
4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid has a molecular weight of 735.97 g/mol, XLogP of 5.63, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-11-oxoundecyl]amino]-1-oxohexan-2-yl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 24983167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).