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

C31H38Cl2FN5O4 — CID 134307772

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1(C)CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
InChIInChI=1S/C31H38Cl2FN5O4/c1-31(2)12-15-38(16-13-31)25(40)9-10-26(41)39-18-20-6-4-3-5-19(20)17-24(39)30(43)37-23(11-14-35)29(42)36-22-8-7-21(32)27(33)28(22)34/h3-8,23-24H,9-18,35H2,1-2H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKeyKPSPAPGREODBTE-ZEQRLZLVSA-N
MW634.58 g/mol
LogP4.29
Rot. Bonds9

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-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-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134307772) has the molecular formula C31H38Cl2FN5O4 and a molecular weight of 634.58 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-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-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134307772
Molecular FormulaC31H38Cl2FN5O4
Molecular Weight634.58 g/mol
Exact Mass633.23
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1(C)CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
InChIInChI=1S/C31H38Cl2FN5O4/c1-31(2)12-15-38(16-13-31)25(40)9-10-26(41)39-18-20-6-4-3-5-19(20)17-24(39)30(43)37-23(11-14-35)29(42)36-22-8-7-21(32)27(33)28(22)34/h3-8,23-24H,9-18,35H2,1-2H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKeyKPSPAPGREODBTE-ZEQRLZLVSA-N
XLogP4.29
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.58
LogP ≤ 54.29
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-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4,4-dimethylpiperidin-1-yl)-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-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134307772) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-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-(4,4-dimethylpiperidin-1-yl)-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-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1(C)CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KPSPAPGREODBTE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H38Cl2FN5O4/c1-31(2)12-15-38(16-13-31)25(40)9-10-26(41)39-18-20-6-4-3-5-19(20)17-24(39)30(43)37-23(11-14-35)29(42)36-22-8-7-21(32)27(33)28(22)34/h3-8,23-24H,9-18,35H2,1-2H3,(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-(4,4-dimethylpiperidin-1-yl)-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-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 634.58 g/mol, XLogP of 4.29, 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-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134307772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).