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

C35H43N5O9S — CID 172914170

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

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 172914170) has the molecular formula C35H43N5O9S and a molecular weight of 709.82 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-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-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 172914170
• Molecular Formula: C35H43N5O9S
• Molecular Weight: 709.82 g/mol
• Exact Mass: 709.28
• IUPAC Name: (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-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@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)S
• InChI: InChI=1S/C35H43N5O9S/c1-18(2)29(39-31(45)24(9-6-10-27(41)42)37-32(46)25-16-21-7-4-5-8-23(21)36-25)34(48)40-14-13-20-15-19(3)11-12-22(20)30(40)33(47)38-26(35(49)50)17-28(43)44/h4-5,7-8,11-12,15,18,24-26,29-30,36H,6,9-10,13-14,16-17H2,1-3H3,(H,37,46)(H,38,47)(H,39,45)(H,41,42)(H,43,44)(H,49,50)/t24-,25-,26-,29-,30-/m0/s1
• InChIKey: XBZYXNHLDVTRJW-IJUWOWPVSA-N
• XLogP: 1.75
• TPSA: 211.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.82
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-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-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (CID 172914170) is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-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-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-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-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-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@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)S.

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

The InChIKey is XBZYXNHLDVTRJW-IJUWOWPVSA-N. The full InChI is InChI=1S/C35H43N5O9S/c1-18(2)29(39-31(45)24(9-6-10-27(41)42)37-32(46)25-16-21-7-4-5-8-23(21)36-25)34(48)40-14-13-20-15-19(3)11-12-22(20)30(40)33(47)38-26(35(49)50)17-28(43)44/h4-5,7-8,11-12,15,18,24-26,29-30,36H,6,9-10,13-14,16-17H2,1-3H3,(H,37,46)(H,38,47)(H,39,45)(H,41,42)(H,43,44)(H,49,50)/t24-,25-,26-,29-,30-/m0/s1.

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

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 709.82 g/mol, XLogP of 1.75, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 172914170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).