(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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

C35H42FN5O9 — CID 169167713

IUPAC(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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
SMILESCc1ccc2c(c1F)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc3ccccc3N1)C(C)C)C2C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C35H42FN5O9/c1-18(2)30(40-32(47)25(9-6-10-27(43)44)39-33(48)26-15-20-7-4-5-8-24(20)38-26)35(50)41-14-13-22-23(12-11-19(3)29(22)36)31(41)34(49)37-21(17-42)16-28(45)46/h4-5,7-8,11-12,17-18,21,25-26,30-31,38H,6,9-10,13-16H2,1-3H3,(H,37,49)(H,39,48)(H,40,47)(H,43,44)(H,45,46)/t21-,25-,26-,30-,31?/m0/s1
InChIKeyFVAMPRAPIAEVGC-PRUMFCJESA-N
MW695.75 g/mol
LogP1.64
Rot. Bonds15

About (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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 169167713) has the molecular formula C35H42FN5O9 and a molecular weight of 695.75 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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 CID169167713
Molecular FormulaC35H42FN5O9
Molecular Weight695.75 g/mol
Exact Mass695.30
IUPAC Name(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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
SMILESCc1ccc2c(c1F)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc3ccccc3N1)C(C)C)C2C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C35H42FN5O9/c1-18(2)30(40-32(47)25(9-6-10-27(43)44)39-33(48)26-15-20-7-4-5-8-24(20)38-26)35(50)41-14-13-22-23(12-11-19(3)29(22)36)31(41)34(49)37-21(17-42)16-28(45)46/h4-5,7-8,11-12,17-18,21,25-26,30-31,38H,6,9-10,13-16H2,1-3H3,(H,37,49)(H,39,48)(H,40,47)(H,43,44)(H,45,46)/t21-,25-,26-,30-,31?/m0/s1
InChIKeyFVAMPRAPIAEVGC-PRUMFCJESA-N
XLogP1.64
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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 169167713) is (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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(c1F)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc3ccccc3N1)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]-5-fluoro-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 FVAMPRAPIAEVGC-PRUMFCJESA-N. The full InChI is InChI=1S/C35H42FN5O9/c1-18(2)30(40-32(47)25(9-6-10-27(43)44)39-33(48)26-15-20-7-4-5-8-24(20)38-26)35(50)41-14-13-22-23(12-11-19(3)29(22)36)31(41)34(49)37-21(17-42)16-28(45)46/h4-5,7-8,11-12,17-18,21,25-26,30-31,38H,6,9-10,13-16H2,1-3H3,(H,37,49)(H,39,48)(H,40,47)(H,43,44)(H,45,46)/t21-,25-,26-,30-,31?/m0/s1.
What are the key properties of (5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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 695.75 g/mol, XLogP of 1.64, 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-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-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 169167713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).