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

C32H32N4O3 — CID 95374092

About (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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 95374092) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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: 95374092
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
• InChI: InChI=1S/C32H32N4O3/c1-3-19(2)33-30(37)26(17-20-11-5-4-6-12-20)35-31(38)27-18-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(27)29/h4-16,19,26-27,29,34H,3,17-18H2,1-2H3,(H,33,37)(H,35,38)/t19-,26+,27+,29+/m1/s1
• InChIKey: MJTXXJKAUYIQFJ-KNAZISDESA-N
• XLogP: 4.28
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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 95374092) is (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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 CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21.

What is the InChIKey of (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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 MJTXXJKAUYIQFJ-KNAZISDESA-N. The full InChI is InChI=1S/C32H32N4O3/c1-3-19(2)33-30(37)26(17-20-11-5-4-6-12-20)35-31(38)27-18-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(27)29/h4-16,19,26-27,29,34H,3,17-18H2,1-2H3,(H,33,37)(H,35,38)/t19-,26+,27+,29+/m1/s1.

What are the key properties of (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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 520.63 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-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 95374092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).