(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H42ClN5O4 — CID 142299659

IUPAC(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2[C@H](C)CCC[C@H]2C)ccc1Cl
InChIInChI=1S/C32H42ClN5O4/c1-20-17-25(11-12-26(20)33)35-31(41)27(15-16-34)36-32(42)28-18-23-9-4-5-10-24(23)19-37(28)29(39)13-14-30(40)38-21(2)7-6-8-22(38)3/h4-5,9-12,17,21-22,27-28H,6-8,13-16,18-19,34H2,1-3H3,(H,35,41)(H,36,42)/t21-,22-,27+,28+/m1/s1
InChIKeyVLTISTWVIKNOGU-BIQRORRISA-N
MW596.17 g/mol
LogP3.94
Rot. Bonds9

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 142299659) has the molecular formula C32H42ClN5O4 and a molecular weight of 596.17 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID142299659
Molecular FormulaC32H42ClN5O4
Molecular Weight596.17 g/mol
Exact Mass595.29
IUPAC Name(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2[C@H](C)CCC[C@H]2C)ccc1Cl
InChIInChI=1S/C32H42ClN5O4/c1-20-17-25(11-12-26(20)33)35-31(41)27(15-16-34)36-32(42)28-18-23-9-4-5-10-24(23)19-37(28)29(39)13-14-30(40)38-21(2)7-6-8-22(38)3/h4-5,9-12,17,21-22,27-28H,6-8,13-16,18-19,34H2,1-3H3,(H,35,41)(H,36,42)/t21-,22-,27+,28+/m1/s1
InChIKeyVLTISTWVIKNOGU-BIQRORRISA-N
XLogP3.94
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.17
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134308164
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254197
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312066
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311785
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299487
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311651
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-tert-butylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312059
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254192
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254193
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311647
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-oxo-4-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299701
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311961

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 142299659) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2[C@H](C)CCC[C@H]2C)ccc1Cl.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VLTISTWVIKNOGU-BIQRORRISA-N. The full InChI is InChI=1S/C32H42ClN5O4/c1-20-17-25(11-12-26(20)33)35-31(41)27(15-16-34)36-32(42)28-18-23-9-4-5-10-24(23)19-37(28)29(39)13-14-30(40)38-21(2)7-6-8-22(38)3/h4-5,9-12,17,21-22,27-28H,6-8,13-16,18-19,34H2,1-3H3,(H,35,41)(H,36,42)/t21-,22-,27+,28+/m1/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 596.17 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142299659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).