(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide

C38H58N4O7 — CID 15279656

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide (PubChem CID 15279656) has the molecular formula C38H58N4O7 and a molecular weight of 682.90 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide
• PubChem CID: 15279656
• Molecular Formula: C38H58N4O7
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.43
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide
• SMILES: C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN1CCCOC(=O)C1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
• InChI: InChI=1S/C38H58N4O7/c1-5-13-31(38(48)40-32(24-29-16-10-7-11-17-29)36(46)33(43)22-27(2)3)39-37(47)30(23-28-14-8-6-9-15-28)25-34(44)41(4)19-20-42-18-12-21-49-35(45)26-42/h1,6,8-9,14-15,27,29-33,36,43,46H,7,10-13,16-26H2,2-4H3,(H,39,47)(H,40,48)/t30-,31+,32+,33+,36-/m1/s1
• InChIKey: BNMAIIRPAUSWID-JSLIYCFZSA-N
• XLogP: 2.67
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide?

The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide (CID 15279656) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide.

What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide?

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide is C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN1CCCOC(=O)C1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.

What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide?

The InChIKey is BNMAIIRPAUSWID-JSLIYCFZSA-N. The full InChI is InChI=1S/C38H58N4O7/c1-5-13-31(38(48)40-32(24-29-16-10-7-11-17-29)36(46)33(43)22-27(2)3)39-37(47)30(23-28-14-8-6-9-15-28)25-34(44)41(4)19-20-42-18-12-21-49-35(45)26-42/h1,6,8-9,14-15,27,29-33,36,43,46H,7,10-13,16-26H2,2-4H3,(H,39,47)(H,40,48)/t30-,31+,32+,33+,36-/m1/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide?

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide has a molecular weight of 682.90 g/mol, XLogP of 2.67, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(2-oxo-1,4-oxazepan-4-yl)ethyl]butanediamide is sourced from PubChem (CID 15279656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).