1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C52H75N9O12 — CID 123547223

About 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 123547223) has the molecular formula C52H75N9O12 and a molecular weight of 1018.22 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 123547223
• Molecular Formula: C52H75N9O12
• Molecular Weight: 1018.22 g/mol
• Exact Mass: 1017.55
• IUPAC Name: 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCC(NC(=O)C(CCC=CC(=O)OC)NC(=O)C1CC(=O)CN1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)CC
• InChI: InChI=1S/C52H75N9O12/c1-7-9-17-36(55-45(64)37(19-12-13-22-43(63)73-6)56-47(66)38-27-33(62)29-54-38)46(65)59-44(31(5)8-2)49(68)58-39(25-30(3)4)50(69)60-23-14-20-41(60)48(67)57-40(51(70)61-24-15-21-42(61)52(71)72)26-32-28-53-35-18-11-10-16-34(32)35/h10-11,13,16,18,22,28,30-31,36-42,44,53-54H,7-9,12,14-15,17,19-21,23-27,29H2,1-6H3,(H,55,64)(H,56,66)(H,57,67)(H,58,68)(H,59,65)(H,71,72)
• InChIKey: VTNSZKSWGBRJSL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 294.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.22
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 123547223) is 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCCCC(NC(=O)C(CCC=CC(=O)OC)NC(=O)C1CC(=O)CN1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)CC.

What is the InChIKey of 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VTNSZKSWGBRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75N9O12/c1-7-9-17-36(55-45(64)37(19-12-13-22-43(63)73-6)56-47(66)38-27-33(62)29-54-38)46(65)59-44(31(5)8-2)49(68)58-39(25-30(3)4)50(69)60-23-14-20-41(60)48(67)57-40(51(70)61-24-15-21-42(61)52(71)72)26-32-28-53-35-18-11-10-16-34(32)35/h10-11,13,16,18,22,28,30-31,36-42,44,53-54H,7-9,12,14-15,17,19-21,23-27,29H2,1-6H3,(H,55,64)(H,56,66)(H,57,67)(H,58,68)(H,59,65)(H,71,72).

What are the key properties of 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1018.22 g/mol, XLogP of 1.92, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123547223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).