3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide

C32H53N5O6 — CID 70147512

About 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide

3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide (PubChem CID 70147512) has the molecular formula C32H53N5O6 and a molecular weight of 603.81 g/mol. Its IUPAC name is 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide.

Molecular Properties

• Compound Name: 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide
• PubChem CID: 70147512
• Molecular Formula: C32H53N5O6
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.40
• IUPAC Name: 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide
• SMILES: C=CCC(CC=C)(NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)[C@H](C)CC)C(=O)C(N)=O
• InChI: InChI=1S/C32H53N5O6/c1-8-16-32(17-9-2,27(39)28(33)40)37-30(42)25(19-23-14-12-11-13-15-23)35-31(43)26(21(6)10-3)36-29(41)24(18-20(4)5)34-22(7)38/h8-9,20-21,23-26H,1-2,10-19H2,3-7H3,(H2,33,40)(H,34,38)(H,35,43)(H,36,41)(H,37,42)/t21-,24?,25?,26?/m1/s1
• InChIKey: OZACCHVJTOFFBZ-KVNNJQQXSA-N
• XLogP: 2.58
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide?

The IUPAC name of 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide (CID 70147512) is 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide.

What is the SMILES notation for 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide?

The canonical SMILES for 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide is C=CCC(CC=C)(NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)[C@H](C)CC)C(=O)C(N)=O.

What is the InChIKey of 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide?

The InChIKey is OZACCHVJTOFFBZ-KVNNJQQXSA-N. The full InChI is InChI=1S/C32H53N5O6/c1-8-16-32(17-9-2,27(39)28(33)40)37-30(42)25(19-23-14-12-11-13-15-23)35-31(43)26(21(6)10-3)36-29(41)24(18-20(4)5)34-22(7)38/h8-9,20-21,23-26H,1-2,10-19H2,3-7H3,(H2,33,40)(H,34,38)(H,35,43)(H,36,41)(H,37,42)/t21-,24?,25?,26?/m1/s1.

What are the key properties of 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide?

3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide has a molecular weight of 603.81 g/mol, XLogP of 2.58, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide is sourced from PubChem (CID 70147512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).