[4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid

C31H48N4O7 — CID 146442579

About [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid

[4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid (PubChem CID 146442579) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid
• PubChem CID: 146442579
• Molecular Formula: C31H48N4O7
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.35
• IUPAC Name: [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid
• SMILES: CCCCCC(=O)NC(Cc1ccc(NC(=O)O)cc1)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C31H48N4O7/c1-6-8-10-12-26(36)33-25(18-21-13-15-22(16-14-21)32-30(40)41)29(39)34-23(11-9-7-2)28(38)35-24(17-20(3)4)27(37)31(5)19-42-31/h13-16,20,23-25,32H,6-12,17-19H2,1-5H3,(H,33,36)(H,34,39)(H,35,38)(H,40,41)/t23?,24?,25?,31-/m1/s1
• InChIKey: PWXKXUDSMHUEEX-XSINHCDUSA-N
• XLogP: 3.95
• TPSA: 166.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid?

The IUPAC name of [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid (CID 146442579) is [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid.

What is the SMILES notation for [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid?

The canonical SMILES for [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid is CCCCCC(=O)NC(Cc1ccc(NC(=O)O)cc1)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid?

The InChIKey is PWXKXUDSMHUEEX-XSINHCDUSA-N. The full InChI is InChI=1S/C31H48N4O7/c1-6-8-10-12-26(36)33-25(18-21-13-15-22(16-14-21)32-30(40)41)29(39)34-23(11-9-7-2)28(38)35-24(17-20(3)4)27(37)31(5)19-42-31/h13-16,20,23-25,32H,6-12,17-19H2,1-5H3,(H,33,36)(H,34,39)(H,35,38)(H,40,41)/t23?,24?,25?,31-/m1/s1.

What are the key properties of [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid?

[4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid has a molecular weight of 588.75 g/mol, XLogP of 3.95, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid is sourced from PubChem (CID 146442579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).