(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C35H58N8O7 — CID 167087921

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 167087921) has the molecular formula C35H58N8O7 and a molecular weight of 702.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167087921
• Molecular Formula: C35H58N8O7
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C35H58N8O7/c1-5-13-25(31(45)42-28(21-24-14-7-6-8-15-24)34(48)43-29(35(49)50)20-22(2)3)40-33(47)27(17-10-12-19-37)41-32(46)26(16-9-11-18-36)39-30(44)23(4)38/h5-8,14-15,22-23,25-29H,1,9-13,16-21,36-38H2,2-4H3,(H,39,44)(H,40,47)(H,41,46)(H,42,45)(H,43,48)(H,49,50)/t23-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: HPNALYZGRNUVSO-DHPWCFLCSA-N
• XLogP: -0.03
• TPSA: 260.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	-0.03
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-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 167087921) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HPNALYZGRNUVSO-DHPWCFLCSA-N. The full InChI is InChI=1S/C35H58N8O7/c1-5-13-25(31(45)42-28(21-24-14-7-6-8-15-24)34(48)43-29(35(49)50)20-22(2)3)40-33(47)27(17-10-12-19-37)41-32(46)26(16-9-11-18-36)39-30(44)23(4)38/h5-8,14-15,22-23,25-29H,1,9-13,16-21,36-38H2,2-4H3,(H,39,44)(H,40,47)(H,41,46)(H,42,45)(H,43,48)(H,49,50)/t23-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 702.90 g/mol, XLogP of -0.03, 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-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167087921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).