(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H36Cl2FN5O5 — CID 134311821

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCC2(CC1)COC2)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C31H36Cl2FN5O5/c32-21-5-6-22(28(34)27(21)33)36-29(42)23(9-12-35)37-30(43)24-15-19-3-1-2-4-20(19)16-39(24)26(41)8-7-25(40)38-13-10-31(11-14-38)17-44-18-31/h1-6,23-24H,7-18,35H2,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKeyPLCFJOHVAPHOQG-ZEQRLZLVSA-N
MW648.56 g/mol
LogP3.28
Rot. Bonds9

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311821) has the molecular formula C31H36Cl2FN5O5 and a molecular weight of 648.56 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311821
Molecular FormulaC31H36Cl2FN5O5
Molecular Weight648.56 g/mol
Exact Mass647.21
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCC2(CC1)COC2)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C31H36Cl2FN5O5/c32-21-5-6-22(28(34)27(21)33)36-29(42)23(9-12-35)37-30(43)24-15-19-3-1-2-4-20(19)16-39(24)26(41)8-7-25(40)38-13-10-31(11-14-38)17-44-18-31/h1-6,23-24H,7-18,35H2,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKeyPLCFJOHVAPHOQG-ZEQRLZLVSA-N
XLogP3.28
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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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-oxa-7-azaspiro[3.5]nonan-7-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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311821) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-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-oxa-7-azaspiro[3.5]nonan-7-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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCC2(CC1)COC2)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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PLCFJOHVAPHOQG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H36Cl2FN5O5/c32-21-5-6-22(28(34)27(21)33)36-29(42)23(9-12-35)37-30(43)24-15-19-3-1-2-4-20(19)16-39(24)26(41)8-7-25(40)38-13-10-31(11-14-38)17-44-18-31/h1-6,23-24H,7-18,35H2,(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-(2-oxa-7-azaspiro[3.5]nonan-7-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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 648.56 g/mol, XLogP of 3.28, 9 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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).