(2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid

C27H43N5O7 — CID 143937270

About (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid (PubChem CID 143937270) has the molecular formula C27H43N5O7 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 143937270
• Molecular Formula: C27H43N5O7
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.32
• IUPAC Name: (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)(CO)CC(C)(C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)c1ccc(N)cc1)C(N)=O)C(=O)O
• InChI: InChI=1S/C27H43N5O7/c1-26(2,16-33)15-27(3,4)25(39)32-20(24(37)38)12-13-21(34)31-19(22(29)35)7-5-6-14-30-23(36)17-8-10-18(28)11-9-17/h8-11,19-20,33H,5-7,12-16,28H2,1-4H3,(H2,29,35)(H,30,36)(H,31,34)(H,32,39)(H,37,38)/t19-,20-/m0/s1
• InChIKey: QKHXZPBQWZNKCN-PMACEKPBSA-N
• XLogP: 0.92
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid (CID 143937270) is (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid is CC(C)(CO)CC(C)(C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)c1ccc(N)cc1)C(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid?

The InChIKey is QKHXZPBQWZNKCN-PMACEKPBSA-N. The full InChI is InChI=1S/C27H43N5O7/c1-26(2,16-33)15-27(3,4)25(39)32-20(24(37)38)12-13-21(34)31-19(22(29)35)7-5-6-14-30-23(36)17-8-10-18(28)11-9-17/h8-11,19-20,33H,5-7,12-16,28H2,1-4H3,(H2,29,35)(H,30,36)(H,31,34)(H,32,39)(H,37,38)/t19-,20-/m0/s1.

What are the key properties of (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid has a molecular weight of 549.67 g/mol, XLogP of 0.92, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 143937270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).