(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C38H62N6O11 — CID 6478587

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 6478587) has the molecular formula C38H62N6O11 and a molecular weight of 778.94 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 6478587
• Molecular Formula: C38H62N6O11
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.45
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C/C=C/C(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1
• InChI: InChI=1S/C38H62N6O11/c1-8-14-29(46)25(10-3)40-38(55)33(24-15-12-11-13-16-24)44-37(54)32(22(6)9-2)43-36(53)27(19-21(4)5)42-34(51)26(17-18-30(47)48)41-35(52)28(20-31(49)50)39-23(7)45/h8,14,21-22,24-28,32-33H,9-13,15-20H2,1-7H3,(H,39,45)(H,40,55)(H,41,52)(H,42,51)(H,43,53)(H,44,54)(H,47,48)(H,49,50)/b14-8+/t22-,25-,26+,27-,28-,32-,33-/m0/s1
• InChIKey: OVRBODKDTJMIAG-JSJNSGLKSA-N
• XLogP: 1.48
• TPSA: 266.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 6478587) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is C/C=C/C(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OVRBODKDTJMIAG-JSJNSGLKSA-N. The full InChI is InChI=1S/C38H62N6O11/c1-8-14-29(46)25(10-3)40-38(55)33(24-15-12-11-13-16-24)44-37(54)32(22(6)9-2)43-36(53)27(19-21(4)5)42-34(51)26(17-18-30(47)48)41-35(52)28(20-31(49)50)39-23(7)45/h8,14,21-22,24-28,32-33H,9-13,15-20H2,1-7H3,(H,39,45)(H,40,55)(H,41,52)(H,42,51)(H,43,53)(H,44,54)(H,47,48)(H,49,50)/b14-8+/t22-,25-,26+,27-,28-,32-,33-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 778.94 g/mol, XLogP of 1.48, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 6478587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).