(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C43H54N8O8 — CID 10147357

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10147357) has the molecular formula C43H54N8O8 and a molecular weight of 810.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10147357
• Molecular Formula: C43H54N8O8
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C43H54N8O8/c44-20-10-9-18-33(39(54)51-37(26-52)42(57)50-36(43(58)59)23-28-14-5-2-6-15-28)47-41(56)35(24-29-25-46-31-17-8-7-16-30(29)31)49-40(55)34(22-27-12-3-1-4-13-27)48-38(53)32-19-11-21-45-32/h1-8,12-17,25,32-37,45-46,52H,9-11,18-24,26,44H2,(H,47,56)(H,48,53)(H,49,55)(H,50,57)(H,51,54)(H,58,59)/t32-,33-,34-,35+,36-,37-/m0/s1
• InChIKey: NSKGABHFIHZGIF-AWWLJPPNSA-N
• XLogP: 0.58
• TPSA: 256.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 10147357) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is NSKGABHFIHZGIF-AWWLJPPNSA-N. The full InChI is InChI=1S/C43H54N8O8/c44-20-10-9-18-33(39(54)51-37(26-52)42(57)50-36(43(58)59)23-28-14-5-2-6-15-28)47-41(56)35(24-29-25-46-31-17-8-7-16-30(29)31)49-40(55)34(22-27-12-3-1-4-13-27)48-38(53)32-19-11-21-45-32/h1-8,12-17,25,32-37,45-46,52H,9-11,18-24,26,44H2,(H,47,56)(H,48,53)(H,49,55)(H,50,57)(H,51,54)(H,58,59)/t32-,33-,34-,35+,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 810.95 g/mol, XLogP of 0.58, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10147357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).