(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid

C36H45N5O9 — CID 169167761

About (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 169167761) has the molecular formula C36H45N5O9 and a molecular weight of 691.78 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 169167761
• Molecular Formula: C36H45N5O9
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.32
• IUPAC Name: (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
• SMILES: Cc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc3ccccc3N1)C(C)(C)C)C2C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C36H45N5O9/c1-20-12-13-24-21(16-20)14-15-41(30(24)34(49)37-23(19-42)18-29(45)46)35(50)31(36(2,3)4)40-32(47)26(10-7-11-28(43)44)39-33(48)27-17-22-8-5-6-9-25(22)38-27/h5-6,8-9,12-13,16,19,23,26-27,30-31,38H,7,10-11,14-15,17-18H2,1-4H3,(H,37,49)(H,39,48)(H,40,47)(H,43,44)(H,45,46)/t23-,26-,27-,30?,31+/m0/s1
• InChIKey: FYDWJXCOICAQRF-ZKDHAANDSA-N
• XLogP: 1.89
• TPSA: 211.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (CID 169167761) is (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid.

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

The canonical SMILES for (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid is Cc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc3ccccc3N1)C(C)(C)C)C2C(=O)N[C@H](C=O)CC(=O)O.

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

The InChIKey is FYDWJXCOICAQRF-ZKDHAANDSA-N. The full InChI is InChI=1S/C36H45N5O9/c1-20-12-13-24-21(16-20)14-15-41(30(24)34(49)37-23(19-42)18-29(45)46)35(50)31(36(2,3)4)40-32(47)26(10-7-11-28(43)44)39-33(48)27-17-22-8-5-6-9-25(22)38-27/h5-6,8-9,12-13,16,19,23,26-27,30-31,38H,7,10-11,14-15,17-18H2,1-4H3,(H,37,49)(H,39,48)(H,40,47)(H,43,44)(H,45,46)/t23-,26-,27-,30?,31+/m0/s1.

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

(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 691.78 g/mol, XLogP of 1.89, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 169167761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).