(5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

C32H38N6O6 — CID 166455266

About (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

(5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 166455266) has the molecular formula C32H38N6O6 and a molecular weight of 602.69 g/mol. Its IUPAC name is (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

• Compound Name: (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
• PubChem CID: 166455266
• Molecular Formula: C32H38N6O6
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.29
• IUPAC Name: (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
• SMILES: CCNC(=O)C(=O)CC[C@H](NC(=O)c1cc2ccccc2n1CC)C(=O)Nc1cccn(CC(=O)NC23CC(C2)[C@@H]3C)c1=O
• InChI: InChI=1S/C32H38N6O6/c1-4-33-30(43)26(39)13-12-22(34-29(42)25-15-20-9-6-7-11-24(20)38(25)5-2)28(41)35-23-10-8-14-37(31(23)44)18-27(40)36-32-16-21(17-32)19(32)3/h6-11,14-15,19,21-22H,4-5,12-13,16-18H2,1-3H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t19-,21?,22-,32?/m0/s1
• InChIKey: IYPIXDJBDIHVQU-PUJHMWOMSA-N
• XLogP: 1.96
• TPSA: 160.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

The IUPAC name of (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 166455266) is (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

What is the SMILES notation for (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

The canonical SMILES for (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cc2ccccc2n1CC)C(=O)Nc1cccn(CC(=O)NC23CC(C2)[C@@H]3C)c1=O.

What is the InChIKey of (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

The InChIKey is IYPIXDJBDIHVQU-PUJHMWOMSA-N. The full InChI is InChI=1S/C32H38N6O6/c1-4-33-30(43)26(39)13-12-22(34-29(42)25-15-20-9-6-7-11-24(20)38(25)5-2)28(41)35-23-10-8-14-37(31(23)44)18-27(40)36-32-16-21(17-32)19(32)3/h6-11,14-15,19,21-22H,4-5,12-13,16-18H2,1-3H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t19-,21?,22-,32?/m0/s1.

What are the key properties of (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

(5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 602.69 g/mol, XLogP of 1.96, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 166455266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).