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

C36H42FN5O8 — CID 176779951

IUPAC(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid
SMILESCc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)C1Cc3ccccc3N1)C(C)C)[C@@H]2C(=O)N[C@H](C#CF)CC(=O)O
InChIInChI=1S/C36H42FN5O8/c1-20(2)31(41-33(47)27(9-6-10-29(43)44)40-34(48)28-18-23-7-4-5-8-26(23)39-28)36(50)42-16-14-22-17-21(3)11-12-25(22)32(42)35(49)38-24(13-15-37)19-30(45)46/h4-5,7-8,11-12,17,20,24,27-28,31-32,39H,6,9-10,14,16,18-19H2,1-3H3,(H,38,49)(H,40,48)(H,41,47)(H,43,44)(H,45,46)/t24-,27+,28?,31+,32+/m1/s1
InChIKeyLEANYBJJNCTCJV-PLJNXLJMSA-N
MW691.76 g/mol
LogP2.23
Rot. Bonds14

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

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid (PubChem CID 176779951) has the molecular formula C36H42FN5O8 and a molecular weight of 691.76 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid
PubChem CID176779951
Molecular FormulaC36H42FN5O8
Molecular Weight691.76 g/mol
Exact Mass691.30
IUPAC Name(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid
SMILESCc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)C1Cc3ccccc3N1)C(C)C)[C@@H]2C(=O)N[C@H](C#CF)CC(=O)O
InChIInChI=1S/C36H42FN5O8/c1-20(2)31(41-33(47)27(9-6-10-29(43)44)40-34(48)28-18-23-7-4-5-8-26(23)39-28)36(50)42-16-14-22-17-21(3)11-12-25(22)32(42)35(49)38-24(13-15-37)19-30(45)46/h4-5,7-8,11-12,17,20,24,27-28,31-32,39H,6,9-10,14,16,18-19H2,1-3H3,(H,38,49)(H,40,48)(H,41,47)(H,43,44)(H,45,46)/t24-,27+,28?,31+,32+/m1/s1
InChIKeyLEANYBJJNCTCJV-PLJNXLJMSA-N
XLogP2.23
TPSA194.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid (CID 176779951) is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid is Cc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)C1Cc3ccccc3N1)C(C)C)[C@@H]2C(=O)N[C@H](C#CF)CC(=O)O.
What is the InChIKey of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid?
The InChIKey is LEANYBJJNCTCJV-PLJNXLJMSA-N. The full InChI is InChI=1S/C36H42FN5O8/c1-20(2)31(41-33(47)27(9-6-10-29(43)44)40-34(48)28-18-23-7-4-5-8-26(23)39-28)36(50)42-16-14-22-17-21(3)11-12-25(22)32(42)35(49)38-24(13-15-37)19-30(45)46/h4-5,7-8,11-12,17,20,24,27-28,31-32,39H,6,9-10,14,16,18-19H2,1-3H3,(H,38,49)(H,40,48)(H,41,47)(H,43,44)(H,45,46)/t24-,27+,28?,31+,32+/m1/s1.
What are the key properties of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid?
(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid has a molecular weight of 691.76 g/mol, XLogP of 2.23, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-4-fluorobut-3-yn-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoic acid is sourced from PubChem (CID 176779951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).