(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C29H25Cl3N2O6S — CID 140637933

IUPAC(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2Cl)C3)C(=O)O)c1
InChIInChI=1S/C29H25Cl3N2O6S/c1-41(39,40)20-7-4-5-17(13-20)14-24(29(37)38)33-28(36)26-23(31)15-19-16-34(12-11-21(19)27(26)32)25(35)10-9-18-6-2-3-8-22(18)30/h2-10,13,15,24H,11-12,14,16H2,1H3,(H,33,36)(H,37,38)/b10-9+/t24-/m0/s1
InChIKeyLCIUCPZDJWEJGR-GTCGAKFVSA-N
MW635.95 g/mol
LogP5.07
Rot. Bonds8

About (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 140637933) has the molecular formula C29H25Cl3N2O6S and a molecular weight of 635.95 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID140637933
Molecular FormulaC29H25Cl3N2O6S
Molecular Weight635.95 g/mol
Exact Mass634.05
IUPAC Name(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2Cl)C3)C(=O)O)c1
InChIInChI=1S/C29H25Cl3N2O6S/c1-41(39,40)20-7-4-5-17(13-20)14-24(29(37)38)33-28(36)26-23(31)15-19-16-34(12-11-21(19)27(26)32)25(35)10-9-18-6-2-3-8-22(18)30/h2-10,13,15,24H,11-12,14,16H2,1H3,(H,33,36)(H,37,38)/b10-9+/t24-/m0/s1
InChIKeyLCIUCPZDJWEJGR-GTCGAKFVSA-N
XLogP5.07
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.95
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 140637933) is (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2Cl)C3)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is LCIUCPZDJWEJGR-GTCGAKFVSA-N. The full InChI is InChI=1S/C29H25Cl3N2O6S/c1-41(39,40)20-7-4-5-17(13-20)14-24(29(37)38)33-28(36)26-23(31)15-19-16-34(12-11-21(19)27(26)32)25(35)10-9-18-6-2-3-8-22(18)30/h2-10,13,15,24H,11-12,14,16H2,1H3,(H,33,36)(H,37,38)/b10-9+/t24-/m0/s1.
What are the key properties of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 635.95 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 140637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).