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

C37H46FN5O9 — CID 169167737

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

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 169167737) has the molecular formula C37H46FN5O9 and a molecular weight of 723.80 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 169167737
• Molecular Formula: C37H46FN5O9
• Molecular Weight: 723.80 g/mol
• Exact Mass: 723.33
• IUPAC Name: (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-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]1Nc3ccc(F)cc3C1(C)C)C(C)C)[C@@H]2C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C37H46FN5O9/c1-19(2)30(36(52)43-14-13-21-15-20(3)9-11-24(21)31(43)34(50)39-23(18-44)17-29(47)48)42-33(49)27(7-6-8-28(45)46)41-35(51)32-37(4,5)25-16-22(38)10-12-26(25)40-32/h9-12,15-16,18-19,23,27,30-32,40H,6-8,13-14,17H2,1-5H3,(H,39,50)(H,41,51)(H,42,49)(H,45,46)(H,47,48)/t23-,27-,30-,31-,32+/m0/s1
• InChIKey: XDZILYBQOWUGTM-CHRRXCEYSA-N
• XLogP: 2.37
• TPSA: 211.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.80
LogP ≤ 5	2.37
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-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid (CID 169167737) is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid.

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

The canonical SMILES for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-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]1Nc3ccc(F)cc3C1(C)C)C(C)C)[C@@H]2C(=O)N[C@H](C=O)CC(=O)O.

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

The InChIKey is XDZILYBQOWUGTM-CHRRXCEYSA-N. The full InChI is InChI=1S/C37H46FN5O9/c1-19(2)30(36(52)43-14-13-21-15-20(3)9-11-24(21)31(43)34(50)39-23(18-44)17-29(47)48)42-33(49)27(7-6-8-28(45)46)41-35(51)32-37(4,5)25-16-22(38)10-12-26(25)40-32/h9-12,15-16,18-19,23,27,30-32,40H,6-8,13-14,17H2,1-5H3,(H,39,50)(H,41,51)(H,42,49)(H,45,46)(H,47,48)/t23-,27-,30-,31-,32+/m0/s1.

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

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 723.80 g/mol, XLogP of 2.37, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 169167737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).