(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146254174) has the molecular formula C31H36Cl2FN5O4 and a molecular weight of 632.56 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	146254174
Molecular Formula	C31H36Cl2FN5O4
Molecular Weight	632.56 g/mol
Exact Mass	631.21
IUPAC Name	(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCCC12CCC2)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChI	InChI=1S/C31H36Cl2FN5O4/c32-21-7-8-22(28(34)27(21)33)36-29(42)23(11-15-35)37-30(43)24-17-19-5-1-2-6-20(19)18-38(24)25(40)9-10-26(41)39-16-4-14-31(39)12-3-13-31/h1-2,5-8,23-24H,3-4,9-18,35H2,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKey	JJDJFPVFOLTDSD-ZEQRLZLVSA-N
XLogP	4.18
TPSA	124.84 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.56
LogP ≤ 5	4.18
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-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146254174) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCCC12CCC2)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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is JJDJFPVFOLTDSD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H36Cl2FN5O4/c32-21-7-8-22(28(34)27(21)33)36-29(42)23(11-15-35)37-30(43)24-17-19-5-1-2-6-20(19)18-38(24)25(40)9-10-26(41)39-16-4-14-31(39)12-3-13-31/h1-2,5-8,23-24H,3-4,9-18,35H2,(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-(5-azaspiro[3.4]octan-5-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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 632.56 g/mol, XLogP of 4.18, 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-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).