(2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C31H35N5O7 — CID 166455802

About (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

(2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455802) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455802
• Molecular Formula: C31H35N5O7
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)N[C@@H]2CC3CCC2C3)c1=O
• InChI: InChI=1S/C31H35N5O7/c1-17-20-6-3-4-8-25(20)43-27(17)30(41)34-21(11-12-24(37)29(40)32-2)28(39)35-22-7-5-13-36(31(22)42)16-26(38)33-23-15-18-9-10-19(23)14-18/h3-8,13,18-19,21,23H,9-12,14-16H2,1-2H3,(H,32,40)(H,33,38)(H,34,41)(H,35,39)/t18?,19?,21-,23+/m0/s1
• InChIKey: JAZWHYCUZAXLOG-XTRIYOEBSA-N
• XLogP: 2.04
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.04
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 (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455802) is (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)N[C@@H]2CC3CCC2C3)c1=O.

What is the InChIKey of (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is JAZWHYCUZAXLOG-XTRIYOEBSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-17-20-6-3-4-8-25(20)43-27(17)30(41)34-21(11-12-24(37)29(40)32-2)28(39)35-22-7-5-13-36(31(22)42)16-26(38)33-23-15-18-9-10-19(23)14-18/h3-8,13,18-19,21,23H,9-12,14-16H2,1-2H3,(H,32,40)(H,33,38)(H,34,41)(H,35,39)/t18?,19?,21-,23+/m0/s1.

What are the key properties of (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

(2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 589.65 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).