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

C29H25Cl2N3O7S — CID 90793099

IUPAC(2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid
SMILESCS(=O)(=O)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)C=Cc2ccco2)C3)C(=O)O)c2ccccc21
InChIInChI=1S/C29H25Cl2N3O7S/c1-42(39,40)34-16-18(20-6-2-3-7-24(20)34)14-23(29(37)38)32-28(36)26-22(30)13-17-15-33(11-10-21(17)27(26)31)25(35)9-8-19-5-4-12-41-19/h2-9,12-13,16,23H,10-11,14-15H2,1H3,(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyZSAWXUVSKNFTNR-QHCPKHFHSA-N
MW630.51 g/mol
LogP4.37
Rot. Bonds8

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

(2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid (PubChem CID 90793099) has the molecular formula C29H25Cl2N3O7S and a molecular weight of 630.51 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid
PubChem CID90793099
Molecular FormulaC29H25Cl2N3O7S
Molecular Weight630.51 g/mol
Exact Mass629.08
IUPAC Name(2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid
SMILESCS(=O)(=O)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)C=Cc2ccco2)C3)C(=O)O)c2ccccc21
InChIInChI=1S/C29H25Cl2N3O7S/c1-42(39,40)34-16-18(20-6-2-3-7-24(20)34)14-23(29(37)38)32-28(36)26-22(30)13-17-15-33(11-10-21(17)27(26)31)25(35)9-8-19-5-4-12-41-19/h2-9,12-13,16,23H,10-11,14-15H2,1H3,(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyZSAWXUVSKNFTNR-QHCPKHFHSA-N
XLogP4.37
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid (CID 90793099) is (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid is CS(=O)(=O)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)C=Cc2ccco2)C3)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid?
The InChIKey is ZSAWXUVSKNFTNR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25Cl2N3O7S/c1-42(39,40)34-16-18(20-6-2-3-7-24(20)34)14-23(29(37)38)32-28(36)26-22(30)13-17-15-33(11-10-21(17)27(26)31)25(35)9-8-19-5-4-12-41-19/h2-9,12-13,16,23H,10-11,14-15H2,1H3,(H,32,36)(H,37,38)/t23-/m0/s1.
What are the key properties of (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid?
(2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid has a molecular weight of 630.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-dichloro-2-[3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid is sourced from PubChem (CID 90793099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).