(5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide

C33H39N5O7 — CID 166455651

About (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide

(5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide (PubChem CID 166455651) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide.

Molecular Properties

• Compound Name: (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
• PubChem CID: 166455651
• Molecular Formula: C33H39N5O7
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
• SMILES: Cc1c(C(=O)N[C@@H](CCC(=O)C(N)=O)C(=O)Nc2cccn(CC(=O)N[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)c2=O)oc2ccccc12
• InChI: InChI=1S/C33H39N5O7/c1-18-20-8-5-6-10-24(20)45-27(18)30(43)35-21(11-12-23(39)28(34)41)29(42)36-22-9-7-15-38(31(22)44)17-26(40)37-25-16-19-13-14-33(25,4)32(19,2)3/h5-10,15,19,21,25H,11-14,16-17H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)(H,37,40)/t19-,21+,25+,33+/m1/s1
• InChIKey: FQHOMGIXJRWGOI-VUJJUSPDSA-N
• XLogP: 2.81
• TPSA: 182.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	2.81
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)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?

The IUPAC name of (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide (CID 166455651) is (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide.

What is the SMILES notation for (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?

The canonical SMILES for (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide is Cc1c(C(=O)N[C@@H](CCC(=O)C(N)=O)C(=O)Nc2cccn(CC(=O)N[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)c2=O)oc2ccccc12.

What is the InChIKey of (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?

The InChIKey is FQHOMGIXJRWGOI-VUJJUSPDSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-18-20-8-5-6-10-24(20)45-27(18)30(43)35-21(11-12-23(39)28(34)41)29(42)36-22-9-7-15-38(31(22)44)17-26(40)37-25-16-19-13-14-33(25,4)32(19,2)3/h5-10,15,19,21,25H,11-14,16-17H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)(H,37,40)/t19-,21+,25+,33+/m1/s1.

What are the key properties of (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?

(5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 617.70 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 166455651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).