3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid

C58H67N9O12 — CID 169167710

About 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid

3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 169167710) has the molecular formula C58H67N9O12 and a molecular weight of 1082.22 g/mol. Its IUPAC name is 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 169167710
• Molecular Formula: C58H67N9O12
• Molecular Weight: 1082.22 g/mol
• Exact Mass: 1081.49
• IUPAC Name: 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid
• SMILES: Cc1ccc2c(c1)CCN(C(=O)CCCCNC(=O)[C@@H]1Cc3ccc(Cc4ccc5c(c4)CCN(C(=O)CNC(=O)CNC(=O)[C@@H]4Cc6ccccc6N4)[C@@H]5C(=O)N[C@H](C=O)CC(=O)O)cc3N1)[C@@H]2C(=O)NC(C)(C)CC(=O)O
• InChI: InChI=1S/C58H67N9O12/c1-33-11-15-41-36(22-33)17-20-66(53(41)57(79)65-58(2,3)29-51(74)75)48(70)10-6-7-19-59-54(76)45-27-39-14-12-35(25-44(39)64-45)23-34-13-16-42-37(24-34)18-21-67(52(42)56(78)62-40(32-68)28-50(72)73)49(71)31-60-47(69)30-61-55(77)46-26-38-8-4-5-9-43(38)63-46/h4-5,8-9,11-16,22,24-25,32,40,45-46,52-53,63-64H,6-7,10,17-21,23,26-31H2,1-3H3,(H,59,76)(H,60,69)(H,61,77)(H,62,78)(H,65,79)(H,72,73)(H,74,75)/t40-,45-,46-,52-,53-/m0/s1
• InChIKey: NIRGTANCORMVGZ-FOXUAVDYSA-N
• XLogP: 2.56
• TPSA: 301.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.22
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid (CID 169167710) is 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid is Cc1ccc2c(c1)CCN(C(=O)CCCCNC(=O)[C@@H]1Cc3ccc(Cc4ccc5c(c4)CCN(C(=O)CNC(=O)CNC(=O)[C@@H]4Cc6ccccc6N4)[C@@H]5C(=O)N[C@H](C=O)CC(=O)O)cc3N1)[C@@H]2C(=O)NC(C)(C)CC(=O)O.

What is the InChIKey of 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is NIRGTANCORMVGZ-FOXUAVDYSA-N. The full InChI is InChI=1S/C58H67N9O12/c1-33-11-15-41-36(22-33)17-20-66(53(41)57(79)65-58(2,3)29-51(74)75)48(70)10-6-7-19-59-54(76)45-27-39-14-12-35(25-44(39)64-45)23-34-13-16-42-37(24-34)18-21-67(52(42)56(78)62-40(32-68)28-50(72)73)49(71)31-60-47(69)30-61-55(77)46-26-38-8-4-5-9-43(38)63-46/h4-5,8-9,11-16,22,24-25,32,40,45-46,52-53,63-64H,6-7,10,17-21,23,26-31H2,1-3H3,(H,59,76)(H,60,69)(H,61,77)(H,62,78)(H,65,79)(H,72,73)(H,74,75)/t40-,45-,46-,52-,53-/m0/s1.

What are the key properties of 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid?

3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 1082.22 g/mol, XLogP of 2.56, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-2-[5-[[(2S)-6-[[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-[2-[[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]acetyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydro-1H-indole-2-carbonyl]amino]pentanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 169167710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).