(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid

C36H59ClN8O7 — CID 167088128

About (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167088128) has the molecular formula C36H59ClN8O7 and a molecular weight of 751.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088128
• Molecular Formula: C36H59ClN8O7
• Molecular Weight: 751.37 g/mol
• Exact Mass: 750.42
• IUPAC Name: (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]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[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C36H59ClN8O7/c1-5-6-14-26(34(49)44-29(21-24-12-11-13-25(37)20-24)35(50)45-30(36(51)52)19-22(2)3)42-33(48)28(16-8-10-18-39)43-32(47)27(15-7-9-17-38)41-31(46)23(4)40/h5-6,11-13,20,22-23,26-30H,7-10,14-19,21,38-40H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,45,50)(H,51,52)/b6-5+/t23-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: YKSSWDOLVYZVLF-ZGHGWUROSA-N
• XLogP: 1.01
• TPSA: 260.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.37
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	9
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-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167088128) is (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]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[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YKSSWDOLVYZVLF-ZGHGWUROSA-N. The full InChI is InChI=1S/C36H59ClN8O7/c1-5-6-14-26(34(49)44-29(21-24-12-11-13-25(37)20-24)35(50)45-30(36(51)52)19-22(2)3)42-33(48)28(16-8-10-18-39)43-32(47)27(15-7-9-17-38)41-31(46)23(4)40/h5-6,11-13,20,22-23,26-30H,7-10,14-19,21,38-40H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,45,50)(H,51,52)/b6-5+/t23-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 751.37 g/mol, XLogP of 1.01, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hex-4-enoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).