(3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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

C26H37N7O4 — CID 67990726

About (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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

(3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 67990726) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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: (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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: 67990726
• Molecular Formula: C26H37N7O4
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.29
• IUPAC Name: (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCO)nn3)N2C1=O
• InChI: InChI=1S/C26H37N7O4/c1-17(27-2)24(35)28-20-11-7-6-10-19-12-13-22(33(19)26(20)37)25(36)29-23(18-8-4-3-5-9-18)21-16-32(14-15-34)31-30-21/h3-5,8-9,16-17,19-20,22-23,27,34H,6-7,10-15H2,1-2H3,(H,28,35)(H,29,36)/t17-,19-,20-,22-,23-/m0/s1
• InChIKey: FGDSHPCVTPIYOO-MKBYFEBXSA-N
• XLogP: 0.50
• TPSA: 141.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 67990726) is (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCO)nn3)N2C1=O.

What is the InChIKey of (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 FGDSHPCVTPIYOO-MKBYFEBXSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-17(27-2)24(35)28-20-11-7-6-10-19-12-13-22(33(19)26(20)37)25(36)29-23(18-8-4-3-5-9-18)21-16-32(14-15-34)31-30-21/h3-5,8-9,16-17,19-20,22-23,27,34H,6-7,10-15H2,1-2H3,(H,28,35)(H,29,36)/t17-,19-,20-,22-,23-/m0/s1.

What are the key properties of (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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?

(3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 511.63 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-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 67990726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).