(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C52H48N8O12 — CID 91493234

About (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 91493234) has the molecular formula C52H48N8O12 and a molecular weight of 977.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• PubChem CID: 91493234
• Molecular Formula: C52H48N8O12
• Molecular Weight: 977.00 g/mol
• Exact Mass: 976.34
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N(C(=O)OC(c1cccc(O)c1)N(C(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
• InChI: InChI=1S/C52H48N8O12/c53-39(15-27-22-56-42-11-8-32(62)19-36(27)42)47(65)59(45(50(67)68)17-29-24-55-41-7-2-1-6-35(29)41)49(26-4-3-5-31(61)14-26)72-52(71)60(46(51(69)70)18-30-25-58-44-13-10-34(64)21-38(30)44)48(66)40(54)16-28-23-57-43-12-9-33(63)20-37(28)43/h1-14,19-25,39-40,45-46,49,55-58,61-64H,15-18,53-54H2,(H,67,68)(H,69,70)/t39-,40-,45-,46-,49?/m0/s1
• InChIKey: PXOSNOQSPDYDNI-UXYWWBJESA-N
• XLogP: 5.76
• TPSA: 337.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 91493234) is (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N(C(=O)OC(c1cccc(O)c1)N(C(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The InChIKey is PXOSNOQSPDYDNI-UXYWWBJESA-N. The full InChI is InChI=1S/C52H48N8O12/c53-39(15-27-22-56-42-11-8-32(62)19-36(27)42)47(65)59(45(50(67)68)17-29-24-55-41-7-2-1-6-35(29)41)49(26-4-3-5-31(61)14-26)72-52(71)60(46(51(69)70)18-30-25-58-44-13-10-34(64)21-38(30)44)48(66)40(54)16-28-23-57-43-12-9-33(63)20-37(28)43/h1-14,19-25,39-40,45-46,49,55-58,61-64H,15-18,53-54H2,(H,67,68)(H,69,70)/t39-,40-,45-,46-,49?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 977.00 g/mol, XLogP of 5.76, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-(3-hydroxyphenyl)methoxy]carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91493234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).