(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

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 CID: 134311821
• Molecular Formula: C₃₁H₃₆Cl₂FN₅O₅
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.21
• 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
• SMILES: NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCC2(CC1)COC2)C(=O)Nc1ccc(Cl)c(Cl)c1F
• InChI: 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
• InChIKey: PLCFJOHVAPHOQG-ZEQRLZLVSA-N
• XLogP: 3.28
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.56
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'}

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).

Sources

• PubChem CID 134311821 — identifiers, structure, computed properties (public domain)

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