[4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid

C32H40ClN5O7 — CID 134308068

IUPAC[4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid
SMILESCc1cc(NC(=O)C(CCNC(=O)O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C32H40ClN5O7/c1-19-14-24(8-9-25(19)33)35-30(41)26(12-13-34-32(43)44)36-31(42)27-15-22-6-4-5-7-23(22)18-38(27)29(40)11-10-28(39)37-16-20(2)45-21(3)17-37/h4-9,14,20-21,26-27,34H,10-13,15-18H2,1-3H3,(H,35,41)(H,36,42)(H,43,44)/t20-,21+,26?,27-/m0/s1
InChIKeyJHZDROPNFCZPBA-OLPFSYJNSA-N
MW642.15 g/mol
LogP3.10
Rot. Bonds10

About [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid

[4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid (PubChem CID 134308068) has the molecular formula C32H40ClN5O7 and a molecular weight of 642.15 g/mol. Its IUPAC name is [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid
PubChem CID134308068
Molecular FormulaC32H40ClN5O7
Molecular Weight642.15 g/mol
Exact Mass641.26
IUPAC Name[4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid
SMILESCc1cc(NC(=O)C(CCNC(=O)O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C32H40ClN5O7/c1-19-14-24(8-9-25(19)33)35-30(41)26(12-13-34-32(43)44)36-31(42)27-15-22-6-4-5-7-23(22)18-38(27)29(40)11-10-28(39)37-16-20(2)45-21(3)17-37/h4-9,14,20-21,26-27,34H,10-13,15-18H2,1-3H3,(H,35,41)(H,36,42)(H,43,44)/t20-,21+,26?,27-/m0/s1
InChIKeyJHZDROPNFCZPBA-OLPFSYJNSA-N
XLogP3.10
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.15
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

(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-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-(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-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311647
[(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium
CID 153278423
(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-(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-[(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-(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-(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-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 [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid?
The IUPAC name of [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid (CID 134308068) is [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid.
What is the SMILES notation for [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid?
The canonical SMILES for [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid is Cc1cc(NC(=O)C(CCNC(=O)O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Cl.
What is the InChIKey of [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid?
The InChIKey is JHZDROPNFCZPBA-OLPFSYJNSA-N. The full InChI is InChI=1S/C32H40ClN5O7/c1-19-14-24(8-9-25(19)33)35-30(41)26(12-13-34-32(43)44)36-31(42)27-15-22-6-4-5-7-23(22)18-38(27)29(40)11-10-28(39)37-16-20(2)45-21(3)17-37/h4-9,14,20-21,26-27,34H,10-13,15-18H2,1-3H3,(H,35,41)(H,36,42)(H,43,44)/t20-,21+,26?,27-/m0/s1.
What are the key properties of [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid?
[4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid has a molecular weight of 642.15 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-methylanilino)-3-[[(3S)-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]carbamic acid is sourced from PubChem (CID 134308068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).