(2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide

C18H31ClN2O5S — CID 139025253

About (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide

(2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide (PubChem CID 139025253) has the molecular formula C18H31ClN2O5S and a molecular weight of 422.98 g/mol. Its IUPAC name is (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 139025253
• Molecular Formula: C18H31ClN2O5S
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.16
• IUPAC Name: (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide
• SMILES: CCCC1=C[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)C(O)C(O)[C@H]2O)[C@H](C)Cl)N(C)C1
• InChI: InChI=1S/C18H31ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h7,9,11-16,18,22-24H,5-6,8H2,1-4H3,(H,20,25)/t9-,11+,12+,13?,14+,15?,16+,18+/m0/s1
• InChIKey: RMQIGGGBJDZABU-TZZRKLGWSA-N
• XLogP: 0.31
• TPSA: 102.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide (CID 139025253) is (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide is CCCC1=C[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)C(O)C(O)[C@H]2O)[C@H](C)Cl)N(C)C1.

What is the InChIKey of (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is RMQIGGGBJDZABU-TZZRKLGWSA-N. The full InChI is InChI=1S/C18H31ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h7,9,11-16,18,22-24H,5-6,8H2,1-4H3,(H,20,25)/t9-,11+,12+,13?,14+,15?,16+,18+/m0/s1.

What are the key properties of (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide?

(2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 139025253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).