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

C20H33ClN2O5S — CID 58840636

IUPAC(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide
SMILESCS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC=C3CCC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H33ClN2O5S/c1-10(21)14(18-16(25)15(24)17(26)20(28-18)29-2)23-19(27)13-8-12(9-22-13)7-6-11-4-3-5-11/h6,10,12-18,20,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)/t10-,12+,13-,14+,15-,16+,17+,18?,20+/m0/s1
InChIKeySRVZSYVCSMVUNJ-QFVWTLDXSA-N
MW449.01 g/mol
LogP0.75
Rot. Bonds7

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

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide (PubChem CID 58840636) has the molecular formula C20H33ClN2O5S and a molecular weight of 449.01 g/mol. Its IUPAC name is (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide
PubChem CID58840636
Molecular FormulaC20H33ClN2O5S
Molecular Weight449.01 g/mol
Exact Mass448.18
IUPAC Name(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide
SMILESCS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC=C3CCC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H33ClN2O5S/c1-10(21)14(18-16(25)15(24)17(26)20(28-18)29-2)23-19(27)13-8-12(9-22-13)7-6-11-4-3-5-11/h6,10,12-18,20,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)/t10-,12+,13-,14+,15-,16+,17+,18?,20+/m0/s1
InChIKeySRVZSYVCSMVUNJ-QFVWTLDXSA-N
XLogP0.75
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.01
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide (CID 58840636) is (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide is CS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC=C3CCC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
The InChIKey is SRVZSYVCSMVUNJ-QFVWTLDXSA-N. The full InChI is InChI=1S/C20H33ClN2O5S/c1-10(21)14(18-16(25)15(24)17(26)20(28-18)29-2)23-19(27)13-8-12(9-22-13)7-6-11-4-3-5-11/h6,10,12-18,20,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)/t10-,12+,13-,14+,15-,16+,17+,18?,20+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.01 g/mol, XLogP of 0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58840636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).