(2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C51H50N6O12 — CID 129905568

About (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 129905568) has the molecular formula C51H50N6O12 and a molecular weight of 939.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 129905568
• Molecular Formula: C51H50N6O12
• Molecular Weight: 939.00 g/mol
• Exact Mass: 938.35
• IUPAC Name: (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C1C[C@@H](N(C1)C(=O)C(=O)C2=CN(C3=CC=CC=C32)CCCN4C=C(C5=CC=CC=C54)C(=O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O
• InChI: InChI=1S/C51H50N6O12/c58-32-18-14-30(15-19-32)26-38(50(66)67)52-46(62)42-12-5-24-56(42)48(64)44(60)36-28-54(40-10-3-1-8-34(36)40)22-7-23-55-29-37(35-9-2-4-11-41(35)55)45(61)49(65)57-25-6-13-43(57)47(63)53-39(51(68)69)27-31-16-20-33(59)21-17-31/h1-4,8-11,14-21,28-29,38-39,42-43,58-59H,5-7,12-13,22-27H2,(H,52,62)(H,53,63)(H,66,67)(H,68,69)/t38-,39-,42-,43+/m0/s1
• InChIKey: QMYCACHZZVGVDN-SRKAZUPUSA-N
• XLogP: 4.90
• TPSA: 258.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: 1770

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.00
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 129905568) is (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C1C[C@@H](N(C1)C(=O)C(=O)C2=CN(C3=CC=CC=C32)CCCN4C=C(C5=CC=CC=C54)C(=O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QMYCACHZZVGVDN-SRKAZUPUSA-N. The full InChI is InChI=1S/C51H50N6O12/c58-32-18-14-30(15-19-32)26-38(50(66)67)52-46(62)42-12-5-24-56(42)48(64)44(60)36-28-54(40-10-3-1-8-34(36)40)22-7-23-55-29-37(35-9-2-4-11-41(35)55)45(61)49(65)57-25-6-13-43(57)47(63)53-39(51(68)69)27-31-16-20-33(59)21-17-31/h1-4,8-11,14-21,28-29,38-39,42-43,58-59H,5-7,12-13,22-27H2,(H,52,62)(H,53,63)(H,66,67)(H,68,69)/t38-,39-,42-,43+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 939.00 g/mol, XLogP of 4.90, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 129905568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).