(2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C34H36N8O9 — CID 15384678

About (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 15384678) has the molecular formula C34H36N8O9 and a molecular weight of 700.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 15384678
• Molecular Formula: C34H36N8O9
• Molecular Weight: 700.71 g/mol
• Exact Mass: 700.26
• IUPAC Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N/C(=C\c2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)N1
• InChI: InChI=1S/C34H36N8O9/c43-16-28(33(49)41-27(34(50)51)11-18-5-7-21(44)8-6-18)42-31(47)25(12-19-14-36-23-4-2-1-3-22(19)23)39-32(48)26(13-20-15-35-17-37-20)40-30(46)24-9-10-29(45)38-24/h1-8,12,14-15,17,24,26-28,36,43-44H,9-11,13,16H2,(H,35,37)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,50,51)/b25-12-/t24-,26-,27-,28-/m0/s1
• InChIKey: FHXRSUADMPPRTR-WQQVKDGSSA-N
• XLogP: -0.65
• TPSA: 267.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 15384678) is (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N/C(=C\c2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)N1.

What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is FHXRSUADMPPRTR-WQQVKDGSSA-N. The full InChI is InChI=1S/C34H36N8O9/c43-16-28(33(49)41-27(34(50)51)11-18-5-7-21(44)8-6-18)42-31(47)25(12-19-14-36-23-4-2-1-3-22(19)23)39-32(48)26(13-20-15-35-17-37-20)40-30(46)24-9-10-29(45)38-24/h1-8,12,14-15,17,24,26-28,36,43-44H,9-11,13,16H2,(H,35,37)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,50,51)/b25-12-/t24-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 700.71 g/mol, XLogP of -0.65, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-hydroxy-2-[[(Z)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)prop-2-enoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 15384678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).