(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311876) has the molecular formula C30H36Cl2FN5O5 and a molecular weight of 636.55 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	134311876
Molecular Formula	C30H36Cl2FN5O5
Molecular Weight	636.55 g/mol
Exact Mass	635.21
IUPAC Name	(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CO[C@@H]1CCCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)C1
InChI	InChI=1S/C30H36Cl2FN5O5/c1-43-20-7-4-14-37(17-20)25(39)10-11-26(40)38-16-19-6-3-2-5-18(19)15-24(38)30(42)36-23(12-13-34)29(41)35-22-9-8-21(31)27(32)28(22)33/h2-3,5-6,8-9,20,23-24H,4,7,10-17,34H2,1H3,(H,35,41)(H,36,42)/t20-,23+,24+/m1/s1
InChIKey	KBWSZGMAOXYSDK-QDSKXPNFSA-N
XLogP	3.28
TPSA	134.07 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
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-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311876) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CO[C@@H]1CCCN(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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is KBWSZGMAOXYSDK-QDSKXPNFSA-N. The full InChI is InChI=1S/C30H36Cl2FN5O5/c1-43-20-7-4-14-37(17-20)25(39)10-11-26(40)38-16-19-6-3-2-5-18(19)15-24(38)30(42)36-23(12-13-34)29(41)35-22-9-8-21(31)27(32)28(22)33/h2-3,5-6,8-9,20,23-24H,4,7,10-17,34H2,1H3,(H,35,41)(H,36,42)/t20-,23+,24+/m1/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(3R)-3-methoxypiperidin-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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 636.55 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 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-[(3R)-3-methoxypiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).