(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[cyclopentyl(methyl)amino]-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-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311950) has the molecular formula C30H36Cl2FN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	134311950
Molecular Formula	C30H36Cl2FN5O4
Molecular Weight	620.55 g/mol
Exact Mass	619.21
IUPAC Name	(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CN(C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F)C1CCCC1
InChI	InChI=1S/C30H36Cl2FN5O4/c1-37(20-8-4-5-9-20)25(39)12-13-26(40)38-17-19-7-3-2-6-18(19)16-24(38)30(42)36-23(14-15-34)29(41)35-22-11-10-21(31)27(32)28(22)33/h2-3,6-7,10-11,20,23-24H,4-5,8-9,12-17,34H2,1H3,(H,35,41)(H,36,42)/t23-,24-/m0/s1
InChIKey	KOHBTVXPLCLMOT-ZEQRLZLVSA-N
XLogP	4.04
TPSA	124.84 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311950) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[cyclopentyl(methyl)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-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F)C1CCCC1.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is KOHBTVXPLCLMOT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36Cl2FN5O4/c1-37(20-8-4-5-9-20)25(39)12-13-26(40)38-17-19-7-3-2-6-18(19)16-24(38)30(42)36-23(14-15-34)29(41)35-22-11-10-21(31)27(32)28(22)33/h2-3,6-7,10-11,20,23-24H,4-5,8-9,12-17,34H2,1H3,(H,35,41)(H,36,42)/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-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 620.55 g/mol, XLogP of 4.04, 10 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-[cyclopentyl(methyl)amino]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).