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

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-hydroxypropan-2-yl)piperidin-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-[2-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 142299583) has the molecular formula C32H40Cl2FN5O5 and a molecular weight of 664.61 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-hydroxypropan-2-yl)piperidin-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-[2-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	142299583
Molecular Formula	C32H40Cl2FN5O5
Molecular Weight	664.61 g/mol
Exact Mass	663.24
IUPAC Name	(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CC(C)(O)C1CCCCN1C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChI	InChI=1S/C32H40Cl2FN5O5/c1-32(2,45)25-9-5-6-16-39(25)26(41)12-13-27(42)40-18-20-8-4-3-7-19(20)17-24(40)31(44)38-23(14-15-36)30(43)37-22-11-10-21(33)28(34)29(22)35/h3-4,7-8,10-11,23-25,45H,5-6,9,12-18,36H2,1-2H3,(H,37,43)(H,38,44)/t23-,24-,25?/m0/s1
InChIKey	VUFQEEUTQOYREU-JWDFLIAJSA-N
XLogP	3.79
TPSA	145.07 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-hydroxypropan-2-yl)piperidin-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-[2-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 142299583) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-hydroxypropan-2-yl)piperidin-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-[2-(2-hydroxypropan-2-yl)piperidin-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-[2-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(O)C1CCCCN1C(=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-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VUFQEEUTQOYREU-JWDFLIAJSA-N. The full InChI is InChI=1S/C32H40Cl2FN5O5/c1-32(2,45)25-9-5-6-16-39(25)26(41)12-13-27(42)40-18-20-8-4-3-7-19(20)17-24(40)31(44)38-23(14-15-36)30(43)37-22-11-10-21(33)28(34)29(22)35/h3-4,7-8,10-11,23-25,45H,5-6,9,12-18,36H2,1-2H3,(H,37,43)(H,38,44)/t23-,24-,25?/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-hydroxypropan-2-yl)piperidin-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-[2-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 664.61 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-hydroxypropan-2-yl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142299583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).