N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide

C27H39N11O4 — CID 162671708

IUPACN-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)n3ccnn3)CC2)cc1)C(N)=O
InChIInChI=1S/C27H39N11O4/c28-25(40)23(6-3-5-13-31-34-29)33-24(39)7-2-1-4-12-30-26(41)22-10-8-21(9-11-22)20-36-16-18-37(19-17-36)27(42)38-15-14-32-35-38/h8-11,14-15,23H,1-7,12-13,16-20H2,(H2,28,40)(H,30,41)(H,33,39)/t23-/m0/s1
InChIKeyTYEAHQVFKJKULY-QHCPKHFHSA-N
MW581.68 g/mol
LogP1.80
Rot. Bonds16

About N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide

N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide (PubChem CID 162671708) has the molecular formula C27H39N11O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide
PubChem CID162671708
Molecular FormulaC27H39N11O4
Molecular Weight581.68 g/mol
Exact Mass581.32
IUPAC NameN-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)n3ccnn3)CC2)cc1)C(N)=O
InChIInChI=1S/C27H39N11O4/c28-25(40)23(6-3-5-13-31-34-29)33-24(39)7-2-1-4-12-30-26(41)22-10-8-21(9-11-22)20-36-16-18-37(19-17-36)27(42)38-15-14-32-35-38/h8-11,14-15,23H,1-7,12-13,16-20H2,(H2,28,40)(H,30,41)(H,33,39)/t23-/m0/s1
InChIKeyTYEAHQVFKJKULY-QHCPKHFHSA-N
XLogP1.80
TPSA204.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 51.80
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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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 162650678
(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide
CID 139364815
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
4-(morpholin-4-ylmethyl)-N-[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]hexyl]benzamide
CID 2864244
(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid
CID 166980308
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(4-azidobutyl)-4-(trifluoromethyl)benzamide
CID 106386467
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid
CID 143937270
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide (CID 162671708) is N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide is [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)n3ccnn3)CC2)cc1)C(N)=O.
What is the InChIKey of N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is TYEAHQVFKJKULY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H39N11O4/c28-25(40)23(6-3-5-13-31-34-29)33-24(39)7-2-1-4-12-30-26(41)22-10-8-21(9-11-22)20-36-16-18-37(19-17-36)27(42)38-15-14-32-35-38/h8-11,14-15,23H,1-7,12-13,16-20H2,(H2,28,40)(H,30,41)(H,33,39)/t23-/m0/s1.
What are the key properties of N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide?
N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 581.68 g/mol, XLogP of 1.80, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]-4-[[4-(triazole-1-carbonyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 162671708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).