(2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid

C37H62N8O7 — CID 167088076

About (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 167088076) has the molecular formula C37H62N8O7 and a molecular weight of 730.95 g/mol. Its IUPAC name is (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088076
• Molecular Formula: C37H62N8O7
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.47
• IUPAC Name: (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid
• SMILES: C/C=C/C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N(Cc1ccccc1CC)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C37H62N8O7/c1-6-8-17-30(35(49)45(23-27-16-10-9-15-26(27)7-2)37(52)44-31(36(50)51)22-24(3)4)43-34(48)29(19-12-14-21-39)42-33(47)28(18-11-13-20-38)41-32(46)25(5)40/h6,8-10,15-16,24-25,28-31H,7,11-14,17-23,38-40H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)(H,44,52)(H,50,51)/b8-6+/t25-,28-,29-,30-,31-/m0/s1
• InChIKey: KZDLETGTISHWJW-WWXVEQLESA-N
• XLogP: 1.81
• TPSA: 252.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid (CID 167088076) is (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid is C/C=C/C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N(Cc1ccccc1CC)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid?

The InChIKey is KZDLETGTISHWJW-WWXVEQLESA-N. The full InChI is InChI=1S/C37H62N8O7/c1-6-8-17-30(35(49)45(23-27-16-10-9-15-26(27)7-2)37(52)44-31(36(50)51)22-24(3)4)43-34(48)29(19-12-14-21-39)42-33(47)28(18-11-13-20-38)41-32(46)25(5)40/h6,8-10,15-16,24-25,28-31H,7,11-14,17-23,38-40H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)(H,44,52)(H,50,51)/b8-6+/t25-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 730.95 g/mol, XLogP of 1.81, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]-[(2-ethylphenyl)methyl]carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).