(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C38H38N8O5 — CID 53305308

IUPAC(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C38H38N8O5/c47-35(30-17-27-26-11-5-7-13-29(26)43-34(27)20-41-30)45-32(16-24-19-39-21-42-24)37(49)44-31(14-22-8-2-1-3-9-22)36(48)46-33(38(50)51)15-23-18-40-28-12-6-4-10-25(23)28/h1-13,18-19,21,30-33,40-41,43H,14-17,20H2,(H,39,42)(H,44,49)(H,45,47)(H,46,48)(H,50,51)/t30-,31-,32-,33-/m0/s1
InChIKeyOFGYOKYBMNRXMX-YRCZKMHPSA-N
MW686.77 g/mol
LogP2.65
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 53305308) has the molecular formula C38H38N8O5 and a molecular weight of 686.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID53305308
Molecular FormulaC38H38N8O5
Molecular Weight686.77 g/mol
Exact Mass686.30
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C38H38N8O5/c47-35(30-17-27-26-11-5-7-13-29(26)43-34(27)20-41-30)45-32(16-24-19-39-21-42-24)37(49)44-31(14-22-8-2-1-3-9-22)36(48)46-33(38(50)51)15-23-18-40-28-12-6-4-10-25(23)28/h1-13,18-19,21,30-33,40-41,43H,14-17,20H2,(H,39,42)(H,44,49)(H,45,47)(H,46,48)(H,50,51)/t30-,31-,32-,33-/m0/s1
InChIKeyOFGYOKYBMNRXMX-YRCZKMHPSA-N
XLogP2.65
TPSA196.89 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 52.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 53305308) is (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OFGYOKYBMNRXMX-YRCZKMHPSA-N. The full InChI is InChI=1S/C38H38N8O5/c47-35(30-17-27-26-11-5-7-13-29(26)43-34(27)20-41-30)45-32(16-24-19-39-21-42-24)37(49)44-31(14-22-8-2-1-3-9-22)36(48)46-33(38(50)51)15-23-18-40-28-12-6-4-10-25(23)28/h1-13,18-19,21,30-33,40-41,43H,14-17,20H2,(H,39,42)(H,44,49)(H,45,47)(H,46,48)(H,50,51)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 686.77 g/mol, XLogP of 2.65, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 53305308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).