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

C30H36Cl2FN5O5 — CID 134311828

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCCC[C@@H]1CO)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C30H36Cl2FN5O5/c31-21-8-9-22(28(33)27(21)32)35-29(42)23(12-13-34)36-30(43)24-15-18-5-1-2-6-19(18)16-38(24)26(41)11-10-25(40)37-14-4-3-7-20(37)17-39/h1-2,5-6,8-9,20,23-24,39H,3-4,7,10-17,34H2,(H,35,42)(H,36,43)/t20-,23+,24+/m1/s1
InChIKeyLPTMCWNYCWORIJ-QDSKXPNFSA-N
MW636.55 g/mol
LogP3.01
Rot. Bonds10

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311828) 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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311828
Molecular FormulaC30H36Cl2FN5O5
Molecular Weight636.55 g/mol
Exact Mass635.21
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCCC[C@@H]1CO)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C30H36Cl2FN5O5/c31-21-8-9-22(28(33)27(21)32)35-29(42)23(12-13-34)36-30(43)24-15-18-5-1-2-6-19(18)16-38(24)26(41)11-10-25(40)37-14-4-3-7-20(37)17-39/h1-2,5-6,8-9,20,23-24,39H,3-4,7,10-17,34H2,(H,35,42)(H,36,43)/t20-,23+,24+/m1/s1
InChIKeyLPTMCWNYCWORIJ-QDSKXPNFSA-N
XLogP3.01
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.55
LogP ≤ 53.01
H-Bond Donors ≤ 54
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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311828) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCCC[C@@H]1CO)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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LPTMCWNYCWORIJ-QDSKXPNFSA-N. The full InChI is InChI=1S/C30H36Cl2FN5O5/c31-21-8-9-22(28(33)27(21)32)35-29(42)23(12-13-34)36-30(43)24-15-18-5-1-2-6-19(18)16-38(24)26(41)11-10-25(40)37-14-4-3-7-20(37)17-39/h1-2,5-6,8-9,20,23-24,39H,3-4,7,10-17,34H2,(H,35,42)(H,36,43)/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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 636.55 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 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-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).