(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311891) 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-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	134311891
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-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CC1(C)CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)C1
InChI	InChI=1S/C30H36Cl2FN5O4/c1-30(2)12-14-37(17-30)24(39)9-10-25(40)38-16-19-6-4-3-5-18(19)15-23(38)29(42)36-22(11-13-34)28(41)35-21-8-7-20(31)26(32)27(21)33/h3-8,22-23H,9-17,34H2,1-2H3,(H,35,41)(H,36,42)/t22-,23-/m0/s1
InChIKey	QRNHAOYERQUMRR-GOTSBHOMSA-N
XLogP	3.90
TPSA	124.84 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	3.90
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-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311891) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-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)C1.

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

The InChIKey is QRNHAOYERQUMRR-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H36Cl2FN5O4/c1-30(2)12-14-37(17-30)24(39)9-10-25(40)38-16-19-6-4-3-5-18(19)15-23(38)29(42)36-22(11-13-34)28(41)35-21-8-7-20(31)26(32)27(21)33/h3-8,22-23H,9-17,34H2,1-2H3,(H,35,41)(H,36,42)/t22-,23-/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-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 620.55 g/mol, XLogP of 3.90, 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-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).