(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H42Cl2FN5O4 — CID 134311901

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC1CCCCN1C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C33H42Cl2FN5O4/c1-20(2)17-23-9-5-6-16-40(23)28(42)12-13-29(43)41-19-22-8-4-3-7-21(22)18-27(41)33(45)39-26(14-15-37)32(44)38-25-11-10-24(34)30(35)31(25)36/h3-4,7-8,10-11,20,23,26-27H,5-6,9,12-19,37H2,1-2H3,(H,38,44)(H,39,45)/t23?,26-,27-/m0/s1
InChIKeySKSMWGUPEJXLID-ZROWWJAZSA-N
MW662.63 g/mol
LogP5.07
Rot. Bonds11

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-methylpropyl)piperidin-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-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311901) has the molecular formula C33H42Cl2FN5O4 and a molecular weight of 662.63 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-methylpropyl)piperidin-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-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311901
Molecular FormulaC33H42Cl2FN5O4
Molecular Weight662.63 g/mol
Exact Mass661.26
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC1CCCCN1C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C33H42Cl2FN5O4/c1-20(2)17-23-9-5-6-16-40(23)28(42)12-13-29(43)41-19-22-8-4-3-7-21(22)18-27(41)33(45)39-26(14-15-37)32(44)38-25-11-10-24(34)30(35)31(25)36/h3-4,7-8,10-11,20,23,26-27H,5-6,9,12-19,37H2,1-2H3,(H,38,44)(H,39,45)/t23?,26-,27-/m0/s1
InChIKeySKSMWGUPEJXLID-ZROWWJAZSA-N
XLogP5.07
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-methylpropyl)piperidin-1-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-(2-methylpropyl)piperidin-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-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311901) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[2-(2-methylpropyl)piperidin-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-[2-(2-methylpropyl)piperidin-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-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CC1CCCCN1C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)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-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SKSMWGUPEJXLID-ZROWWJAZSA-N. The full InChI is InChI=1S/C33H42Cl2FN5O4/c1-20(2)17-23-9-5-6-16-40(23)28(42)12-13-29(43)41-19-22-8-4-3-7-21(22)18-27(41)33(45)39-26(14-15-37)32(44)38-25-11-10-24(34)30(35)31(25)36/h3-4,7-8,10-11,20,23,26-27H,5-6,9,12-19,37H2,1-2H3,(H,38,44)(H,39,45)/t23?,26-,27-/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-(2-methylpropyl)piperidin-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-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 662.63 g/mol, XLogP of 5.07, 11 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-[2-(2-methylpropyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).