(2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide

C32H57N7O3S — CID 130357584

About (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide

(2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide (PubChem CID 130357584) has the molecular formula C32H57N7O3S and a molecular weight of 619.92 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
• PubChem CID: 130357584
• Molecular Formula: C32H57N7O3S
• Molecular Weight: 619.92 g/mol
• Exact Mass: 619.42
• IUPAC Name: (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
• SMILES: NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCCSCc1ccc(C2CCCC2)cc1
• InChI: InChI=1S/C32H57N7O3S/c33-18-6-3-11-27(35)30(40)37-20-8-5-13-29(39-31(41)28(36)12-4-7-19-34)32(42)38-21-22-43-23-24-14-16-26(17-15-24)25-9-1-2-10-25/h14-17,25,27-29H,1-13,18-23,33-36H2,(H,37,40)(H,38,42)(H,39,41)/t27-,28-,29-/m0/s1
• InChIKey: NOOSKHVNPRAAOM-AWCRTANDSA-N
• XLogP: 2.38
• TPSA: 191.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.92
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide (CID 130357584) is (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide is NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCCSCc1ccc(C2CCCC2)cc1.

What is the InChIKey of (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

The InChIKey is NOOSKHVNPRAAOM-AWCRTANDSA-N. The full InChI is InChI=1S/C32H57N7O3S/c33-18-6-3-11-27(35)30(40)37-20-8-5-13-29(39-31(41)28(36)12-4-7-19-34)32(42)38-21-22-43-23-24-14-16-26(17-15-24)25-9-1-2-10-25/h14-17,25,27-29H,1-13,18-23,33-36H2,(H,37,40)(H,38,42)(H,39,41)/t27-,28-,29-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide?

(2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide has a molecular weight of 619.92 g/mol, XLogP of 2.38, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(5S)-6-[2-[(4-cyclopentylphenyl)methylsulfanyl]ethylamino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 130357584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).