N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C32H47N11O4 — CID 171492587

About N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 171492587) has the molecular formula C32H47N11O4 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 171492587
• Molecular Formula: C32H47N11O4
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.38
• IUPAC Name: N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC1CCCCC2CCC(C(=O)NC/C(N)=C/N(N)C3CCC3n3cc(C(NC=O)c4ccccc4)nn3)N2C1=O
• InChI: InChI=1S/C32H47N11O4/c1-20(35-2)30(45)38-24-11-7-6-10-23-12-13-28(43(23)32(24)47)31(46)36-16-22(33)17-41(34)26-14-15-27(26)42-18-25(39-40-42)29(37-19-44)21-8-4-3-5-9-21/h3-5,8-9,17-20,23-24,26-29,35H,6-7,10-16,33-34H2,1-2H3,(H,36,46)(H,37,44)(H,38,45)/b22-17-/t20-,23?,24?,26?,27?,28?,29?/m0/s1
• InChIKey: OOANVGBUKIRWTO-JUQNFDLQSA-N
• XLogP: -0.06
• TPSA: 205.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 171492587) is N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](C)C(=O)NC1CCCCC2CCC(C(=O)NC/C(N)=C/N(N)C3CCC3n3cc(C(NC=O)c4ccccc4)nn3)N2C1=O.

What is the InChIKey of N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is OOANVGBUKIRWTO-JUQNFDLQSA-N. The full InChI is InChI=1S/C32H47N11O4/c1-20(35-2)30(45)38-24-11-7-6-10-23-12-13-28(43(23)32(24)47)31(46)36-16-22(33)17-41(34)26-14-15-27(26)42-18-25(39-40-42)29(37-19-44)21-8-4-3-5-9-21/h3-5,8-9,17-20,23-24,26-29,35H,6-7,10-16,33-34H2,1-2H3,(H,36,46)(H,37,44)(H,38,45)/b22-17-/t20-,23?,24?,26?,27?,28?,29?/m0/s1.

What are the key properties of N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 649.80 g/mol, XLogP of -0.06, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-amino-3-[amino-[2-[4-[formamido(phenyl)methyl]triazol-1-yl]cyclobutyl]amino]prop-2-enyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 171492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).