(2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C33H32N4O4 — CID 95373598

About (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 95373598) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

• Compound Name: (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• PubChem CID: 95373598
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• SMILES: O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
• InChI: InChI=1S/C33H32N4O4/c38-31(34-19-21-11-8-16-41-21)27(17-20-9-2-1-3-10-20)36-32(39)28-18-25-22-12-6-7-15-26(22)35-29(25)30-23-13-4-5-14-24(23)33(40)37(28)30/h1-7,9-10,12-15,21,27-28,30,35H,8,11,16-19H2,(H,34,38)(H,36,39)/t21-,27-,28-,30-/m0/s1
• InChIKey: VLZHGHUMPZNFMC-BGCOULCTSA-N
• XLogP: 3.66
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The IUPAC name of (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 95373598) is (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

What is the SMILES notation for (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The canonical SMILES for (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21.

What is the InChIKey of (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The InChIKey is VLZHGHUMPZNFMC-BGCOULCTSA-N. The full InChI is InChI=1S/C33H32N4O4/c38-31(34-19-21-11-8-16-41-21)27(17-20-9-2-1-3-10-20)36-32(39)28-18-25-22-12-6-7-15-26(22)35-29(25)30-23-13-4-5-14-24(23)33(40)37(28)30/h1-7,9-10,12-15,21,27-28,30,35H,8,11,16-19H2,(H,34,38)(H,36,39)/t21-,27-,28-,30-/m0/s1.

What are the key properties of (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

(2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-9-oxo-N-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]-3-phenylpropan-2-yl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 95373598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).