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

C18H31ClN2O5S — CID 131887273

IUPAC(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide
SMILESCCCC1=CN(C)[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
InChIInChI=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/h8-9,11-16,18,22-24H,5-7H2,1-4H3,(H,20,25)/t9-,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChIKeySDLAFOYVUSTKSU-UNYBQZSXSA-N
MW422.98 g/mol
LogP0.66
Rot. Bonds7

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

(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide (PubChem CID 131887273) has the molecular formula C18H31ClN2O5S and a molecular weight of 422.98 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide
PubChem CID131887273
Molecular FormulaC18H31ClN2O5S
Molecular Weight422.98 g/mol
Exact Mass422.16
IUPAC Name(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide
SMILESCCCC1=CN(C)[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
InChIInChI=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/h8-9,11-16,18,22-24H,5-7H2,1-4H3,(H,20,25)/t9-,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChIKeySDLAFOYVUSTKSU-UNYBQZSXSA-N
XLogP0.66
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide (CID 131887273) is (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide is CCCC1=CN(C)[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1.
What is the InChIKey of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is SDLAFOYVUSTKSU-UNYBQZSXSA-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/h8-9,11-16,18,22-24H,5-7H2,1-4H3,(H,20,25)/t9-,11-,12+,13-,14+,15+,16+,18+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide?
(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propyl-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 131887273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).