(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C21H20Cl3N5O4S — CID 88873138

IUPAC(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)NS
InChIInChI=1S/C21H20Cl3N5O4S/c22-12-3-1-10(2-4-12)19(31)29-6-5-13-11(9-29)7-14(23)16(17(13)24)18(30)27-15(20(32)33)8-26-21(25)28-34/h1-4,7,15,34H,5-6,8-9H2,(H,27,30)(H,32,33)(H3,25,26,28)/t15-/m0/s1
InChIKeyWXFDYXFBVVOWAP-HNNXBMFYSA-N
MW544.85 g/mol
LogP2.78
Rot. Bonds6

About (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 88873138) has the molecular formula C21H20Cl3N5O4S and a molecular weight of 544.85 g/mol. Its IUPAC name is (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID88873138
Molecular FormulaC21H20Cl3N5O4S
Molecular Weight544.85 g/mol
Exact Mass543.03
IUPAC Name(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)NS
InChIInChI=1S/C21H20Cl3N5O4S/c22-12-3-1-10(2-4-12)19(31)29-6-5-13-11(9-29)7-14(23)16(17(13)24)18(30)27-15(20(32)33)8-26-21(25)28-34/h1-4,7,15,34H,5-6,8-9H2,(H,27,30)(H,32,33)(H3,25,26,28)/t15-/m0/s1
InChIKeyWXFDYXFBVVOWAP-HNNXBMFYSA-N
XLogP2.78
TPSA137.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.85
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 88873138) is (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)NS.
What is the InChIKey of (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is WXFDYXFBVVOWAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20Cl3N5O4S/c22-12-3-1-10(2-4-12)19(31)29-6-5-13-11(9-29)7-14(23)16(17(13)24)18(30)27-15(20(32)33)8-26-21(25)28-34/h1-4,7,15,34H,5-6,8-9H2,(H,27,30)(H,32,33)(H3,25,26,28)/t15-/m0/s1.
What are the key properties of (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 544.85 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 88873138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).