(2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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

C31H38N4O4 — CID 95373422

About (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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 95373422) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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: 95373422
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C31H38N4O4/c1-18(2)16-25(29(36)32-14-9-15-39-19(3)4)34-30(37)26-17-23-20-10-7-8-13-24(20)33-27(23)28-21-11-5-6-12-22(21)31(38)35(26)28/h5-8,10-13,18-19,25-26,28,33H,9,14-17H2,1-4H3,(H,32,36)(H,34,37)/t25-,26-,28-/m0/s1
• InChIKey: YOCQUNVBQPUVBG-NSVAZKTRSA-N
• XLogP: 4.10
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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 95373422) is (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCCOC(C)C.

What is the InChIKey of (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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 YOCQUNVBQPUVBG-NSVAZKTRSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-18(2)16-25(29(36)32-14-9-15-39-19(3)4)34-30(37)26-17-23-20-10-7-8-13-24(20)33-27(23)28-21-11-5-6-12-22(21)31(38)35(26)28/h5-8,10-13,18-19,25-26,28,33H,9,14-17H2,1-4H3,(H,32,36)(H,34,37)/t25-,26-,28-/m0/s1.

What are the key properties of (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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 530.67 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-N-[(2S)-4-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)pentan-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 95373422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).