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

C19H36Cl2N2O5S — CID 134129857

IUPAC(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCCCC[C@H]1CN[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.Cl
InChIInChI=1S/C19H35ClN2O5S.ClH/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3;/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26);1H/t10-,11-,12+,13+,14+,15-,16-,17-,19-;/m1./s1
InChIKeyYQEJFKZIXMSIBY-ZZOZEZPMSA-N
MW475.48 g/mol
LogP1.25
Rot. Bonds9

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

(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 134129857) has the molecular formula C19H36Cl2N2O5S and a molecular weight of 475.48 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID134129857
Molecular FormulaC19H36Cl2N2O5S
Molecular Weight475.48 g/mol
Exact Mass474.17
IUPAC Name(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCCCC[C@H]1CN[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.Cl
InChIInChI=1S/C19H35ClN2O5S.ClH/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3;/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26);1H/t10-,11-,12+,13+,14+,15-,16-,17-,19-;/m1./s1
InChIKeyYQEJFKZIXMSIBY-ZZOZEZPMSA-N
XLogP1.25
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(cyclopropylmethyl)pyrrolidine-2-carboxamide
CID 58840510
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-pentylazetidine-2-carboxamide
CID 91216790
(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 58932148
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 25010201
(2S,4S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethylsulfanylpyrrolidine-2-carboxamide
CID 89365302
2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
CID 142421254
(2S,4R)-4-butyl-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 11742788
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-propylazetidine-2-carboxamide
CID 91175375
2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
CID 154031799
(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
CID 58840646
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85115946

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride (CID 134129857) is (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride is CCCCC[C@H]1CN[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.Cl.
What is the InChIKey of (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YQEJFKZIXMSIBY-ZZOZEZPMSA-N. The full InChI is InChI=1S/C19H35ClN2O5S.ClH/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3;/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26);1H/t10-,11-,12+,13+,14+,15-,16-,17-,19-;/m1./s1.
What are the key properties of (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 475.48 g/mol, XLogP of 1.25, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 134129857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).