(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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid

C34H57N9O7 — CID 167087923

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-pyridin-3-ylpropanoyl]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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 167087923) has the molecular formula C34H57N9O7 and a molecular weight of 703.89 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-pyridin-3-ylpropanoyl]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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167087923
• Molecular Formula: C34H57N9O7
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.44
• 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-pyridin-3-ylpropanoyl]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](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C34H57N9O7/c1-5-11-24(30(45)42-27(19-23-12-10-17-38-20-23)33(48)43-28(34(49)50)18-21(2)3)40-32(47)26(14-7-9-16-36)41-31(46)25(13-6-8-15-35)39-29(44)22(4)37/h5,10,12,17,20-22,24-28H,1,6-9,11,13-16,18-19,35-37H2,2-4H3,(H,39,44)(H,40,47)(H,41,46)(H,42,45)(H,43,48)(H,49,50)/t22-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: RHIUXUQBOVCDGL-LSXSSXCESA-N
• XLogP: -0.64
• TPSA: 273.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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-pyridin-3-ylpropanoyl]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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid (CID 167087923) 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-pyridin-3-ylpropanoyl]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-pyridin-3-ylpropanoyl]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-pyridin-3-ylpropanoyl]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](Cc1cccnc1)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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RHIUXUQBOVCDGL-LSXSSXCESA-N. The full InChI is InChI=1S/C34H57N9O7/c1-5-11-24(30(45)42-27(19-23-12-10-17-38-20-23)33(48)43-28(34(49)50)18-21(2)3)40-32(47)26(14-7-9-16-36)41-31(46)25(13-6-8-15-35)39-29(44)22(4)37/h5,10,12,17,20-22,24-28H,1,6-9,11,13-16,18-19,35-37H2,2-4H3,(H,39,44)(H,40,47)(H,41,46)(H,42,45)(H,43,48)(H,49,50)/t22-,24-,25-,26-,27-,28-/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-pyridin-3-ylpropanoyl]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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 703.89 g/mol, XLogP of -0.64, 25 rotatable bonds, 9 hydrogen bond donors, and 10 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-pyridin-3-ylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167087923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).