(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

C33H44ClN5O4 — CID 134312059

IUPAC(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
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCC(C(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C33H44ClN5O4/c1-21-17-25(9-10-26(21)34)36-31(42)27(13-15-35)37-32(43)28-18-22-7-5-6-8-23(22)19-39(28)30(41)12-11-29(40)38-16-14-24(20-38)33(2,3)4/h5-10,17,24,27-28H,11-16,18-20,35H2,1-4H3,(H,36,42)(H,37,43)/t24?,27-,28-/m0/s1
InChIKeyGOJROTHCITVPFJ-ACFUZCEKSA-N
MW610.20 g/mol
LogP4.05
Rot. Bonds9

About (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

(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 (PubChem CID 134312059) has the molecular formula C33H44ClN5O4 and a molecular weight of 610.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134312059
Molecular FormulaC33H44ClN5O4
Molecular Weight610.20 g/mol
Exact Mass609.31
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCC(C(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C33H44ClN5O4/c1-21-17-25(9-10-26(21)34)36-31(42)27(13-15-35)37-32(43)28-18-22-7-5-6-8-23(22)19-39(28)30(41)12-11-29(40)38-16-14-24(20-38)33(2,3)4/h5-10,17,24,27-28H,11-16,18-20,35H2,1-4H3,(H,36,42)(H,37,43)/t24?,27-,28-/m0/s1
InChIKeyGOJROTHCITVPFJ-ACFUZCEKSA-N
XLogP4.05
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.20
LogP ≤ 54.05
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-(3-tert-butylpyrrolidin-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-[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-(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-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-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-(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-(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-(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-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299659
(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-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311961
(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

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-(3-tert-butylpyrrolidin-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-(3-tert-butylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134312059) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCC(C(C)(C)C)C2)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is GOJROTHCITVPFJ-ACFUZCEKSA-N. The full InChI is InChI=1S/C33H44ClN5O4/c1-21-17-25(9-10-26(21)34)36-31(42)27(13-15-35)37-32(43)28-18-22-7-5-6-8-23(22)19-39(28)30(41)12-11-29(40)38-16-14-24(20-38)33(2,3)4/h5-10,17,24,27-28H,11-16,18-20,35H2,1-4H3,(H,36,42)(H,37,43)/t24?,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.20 g/mol, XLogP of 4.05, 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-(3-tert-butylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134312059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).