(2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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

C32H30ClFN4O3 — CID 95373408

About (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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

(2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 95373408) has the molecular formula C32H30ClFN4O3 and a molecular weight of 573.07 g/mol. Its IUPAC name is (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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: (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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: 95373408
• Molecular Formula: C32H30ClFN4O3
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.20
• IUPAC Name: (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C32H30ClFN4O3/c1-3-17(2)27(31(40)35-16-22-23(33)12-8-13-24(22)34)37-30(39)26-15-21-18-9-6-7-14-25(18)36-28(21)29-19-10-4-5-11-20(19)32(41)38(26)29/h4-14,17,26-27,29,36H,3,15-16H2,1-2H3,(H,35,40)(H,37,39)/t17-,26-,27-,29+/m0/s1
• InChIKey: JZWONINSHPXZHV-IWWRKZPYSA-N
• XLogP: 5.28
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.28
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 (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 95373408) is (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl.

What is the InChIKey of (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 JZWONINSHPXZHV-IWWRKZPYSA-N. The full InChI is InChI=1S/C32H30ClFN4O3/c1-3-17(2)27(31(40)35-16-22-23(33)12-8-13-24(22)34)37-30(39)26-15-21-18-9-6-7-14-25(18)36-28(21)29-19-10-4-5-11-20(19)32(41)38(26)29/h4-14,17,26-27,29,36H,3,15-16H2,1-2H3,(H,35,40)(H,37,39)/t17-,26-,27-,29+/m0/s1.

What are the key properties of (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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?

(2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 573.07 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-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 95373408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).