(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H40Cl2FN5O4 — CID 134311947

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN(CC(C)(C)C)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C31H40Cl2FN5O4/c1-5-38(18-31(2,3)4)25(40)12-13-26(41)39-17-20-9-7-6-8-19(20)16-24(39)30(43)37-23(14-15-35)29(42)36-22-11-10-21(32)27(33)28(22)34/h6-11,23-24H,5,12-18,35H2,1-4H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKeyLOGZYARIWUXPAJ-ZEQRLZLVSA-N
MW636.60 g/mol
LogP4.53
Rot. Bonds11

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311947) has the molecular formula C31H40Cl2FN5O4 and a molecular weight of 636.60 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311947
Molecular FormulaC31H40Cl2FN5O4
Molecular Weight636.60 g/mol
Exact Mass635.24
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN(CC(C)(C)C)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C31H40Cl2FN5O4/c1-5-38(18-31(2,3)4)25(40)12-13-26(41)39-17-20-9-7-6-8-19(20)16-24(39)30(43)37-23(14-15-35)29(42)36-22-11-10-21(32)27(33)28(22)34/h6-11,23-24H,5,12-18,35H2,1-4H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKeyLOGZYARIWUXPAJ-ZEQRLZLVSA-N
XLogP4.53
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.60
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311947) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN(CC(C)(C)C)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LOGZYARIWUXPAJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H40Cl2FN5O4/c1-5-38(18-31(2,3)4)25(40)12-13-26(41)39-17-20-9-7-6-8-19(20)16-24(39)30(43)37-23(14-15-35)29(42)36-22-11-10-21(32)27(33)28(22)34/h6-11,23-24H,5,12-18,35H2,1-4H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 636.60 g/mol, XLogP of 4.53, 11 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-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2,2-dimethylpropyl(ethyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).