[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C26H35N5O6 — CID 66993660

About [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 66993660) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 66993660
• Molecular Formula: C26H35N5O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.26
• IUPAC Name: [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: C=CC(=O)Nc1cccc(CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)O)C(=O)N32)c1
• InChI: InChI=1S/C26H35N5O6/c1-4-22(32)28-18-9-7-8-17(14-18)15-27-24(34)21-13-12-19-10-5-6-11-20(25(35)31(19)21)29-23(33)16(2)30(3)26(36)37/h4,7-9,14,16,19-21H,1,5-6,10-13,15H2,2-3H3,(H,27,34)(H,28,32)(H,29,33)(H,36,37)/t16-,19-,20-,21-/m0/s1
• InChIKey: AHIHXVNCWLJOAC-FIRPJDEBSA-N
• XLogP: 1.84
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 66993660) is [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is C=CC(=O)Nc1cccc(CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)O)C(=O)N32)c1.

What is the InChIKey of [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is AHIHXVNCWLJOAC-FIRPJDEBSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-4-22(32)28-18-9-7-8-17(14-18)15-27-24(34)21-13-12-19-10-5-6-11-20(25(35)31(19)21)29-23(33)16(2)30(3)26(36)37/h4,7-9,14,16,19-21H,1,5-6,10-13,15H2,2-3H3,(H,27,34)(H,28,32)(H,29,33)(H,36,37)/t16-,19-,20-,21-/m0/s1.

What are the key properties of [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 513.60 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66993660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).