N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide

C30H43N11O5 — CID 162643152

IUPACN-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(C(=O)n2ccnn2)CC1)C(N)=O
InChIInChI=1S/C30H43N11O5/c31-28(44)25(11-6-8-16-34-37-32)36-26(42)12-5-2-7-15-33-27(43)22-40(21-23-9-3-1-4-10-23)29(45)24-13-18-39(19-14-24)30(46)41-20-17-35-38-41/h1,3-4,9-10,17,20,24-25H,2,5-8,11-16,18-19,21-22H2,(H2,31,44)(H,33,43)(H,36,42)/t25-/m0/s1
InChIKeyRFGHNUDEJGROLQ-VWLOTQADSA-N
MW637.75 g/mol
LogP2.11
Rot. Bonds18

About N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide

N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide (PubChem CID 162643152) has the molecular formula C30H43N11O5 and a molecular weight of 637.75 g/mol. Its IUPAC name is N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide
PubChem CID162643152
Molecular FormulaC30H43N11O5
Molecular Weight637.75 g/mol
Exact Mass637.34
IUPAC NameN-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(C(=O)n2ccnn2)CC1)C(N)=O
InChIInChI=1S/C30H43N11O5/c31-28(44)25(11-6-8-16-34-37-32)36-26(42)12-5-2-7-15-33-27(43)22-40(21-23-9-3-1-4-10-23)29(45)24-13-18-39(19-14-24)30(46)41-20-17-35-38-41/h1,3-4,9-10,17,20,24-25H,2,5-8,11-16,18-19,21-22H2,(H2,31,44)(H,33,43)(H,36,42)/t25-/m0/s1
InChIKeyRFGHNUDEJGROLQ-VWLOTQADSA-N
XLogP2.11
TPSA221.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.75
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide (CID 162643152) is N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide is [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(C(=O)n2ccnn2)CC1)C(N)=O.
What is the InChIKey of N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is RFGHNUDEJGROLQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H43N11O5/c31-28(44)25(11-6-8-16-34-37-32)36-26(42)12-5-2-7-15-33-27(43)22-40(21-23-9-3-1-4-10-23)29(45)24-13-18-39(19-14-24)30(46)41-20-17-35-38-41/h1,3-4,9-10,17,20,24-25H,2,5-8,11-16,18-19,21-22H2,(H2,31,44)(H,33,43)(H,36,42)/t25-/m0/s1.
What are the key properties of N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide?
N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 637.75 g/mol, XLogP of 2.11, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-N-benzyl-1-(triazole-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 162643152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).