N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide

C28H39N3O4S — CID 142205144

IUPACN-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
SMILESCC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(SN2CCCC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-19(2)18-29-27(34)20(3)25(32)26(33)24(17-21-9-5-4-6-10-21)30-28(35)22-11-13-23(14-12-22)36-31-15-7-8-16-31/h4-6,9-14,19-20,24-26,32-33H,7-8,15-18H2,1-3H3,(H,29,34)(H,30,35)/t20-,24+,25-,26-/m1/s1
InChIKeyOZUZMBNCBIJACQ-JFWNMISASA-N
MW513.70 g/mol
LogP3.26
Rot. Bonds12

About N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide

N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide (PubChem CID 142205144) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
PubChem CID142205144
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC NameN-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
SMILESCC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(SN2CCCC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-19(2)18-29-27(34)20(3)25(32)26(33)24(17-21-9-5-4-6-10-21)30-28(35)22-11-13-23(14-12-22)36-31-15-7-8-16-31/h4-6,9-14,19-20,24-26,32-33H,7-8,15-18H2,1-3H3,(H,29,34)(H,30,35)/t20-,24+,25-,26-/m1/s1
InChIKeyOZUZMBNCBIJACQ-JFWNMISASA-N
XLogP3.26
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
CID 147941127
N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 23577881
N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 10188489
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635598
N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 142205153
N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635591
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
CID 57098350
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
4-(4-benzylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzamide
CID 109043879
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide (CID 142205144) is N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide is CC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(SN2CCCC2)cc1.
What is the InChIKey of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?
The InChIKey is OZUZMBNCBIJACQ-JFWNMISASA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-19(2)18-29-27(34)20(3)25(32)26(33)24(17-21-9-5-4-6-10-21)30-28(35)22-11-13-23(14-12-22)36-31-15-7-8-16-31/h4-6,9-14,19-20,24-26,32-33H,7-8,15-18H2,1-3H3,(H,29,34)(H,30,35)/t20-,24+,25-,26-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?
N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide has a molecular weight of 513.70 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide is sourced from PubChem (CID 142205144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).