N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

C33H37N5O5S — CID 57496127

IUPACN-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCO[C@H]1CN[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)cc(-c3ncco3)c2)C1
InChIInChI=1S/C33H37N5O5S/c1-20-19-44-32(36-20)28-9-6-11-38(28)33(41)24-15-22(14-23(16-24)31-34-10-12-43-31)30(40)37-27(13-21-7-4-3-5-8-21)29(39)26-17-25(42-2)18-35-26/h3-5,7-8,10,12,14-16,19,25-29,35,39H,6,9,11,13,17-18H2,1-2H3,(H,37,40)/t25-,26-,27+,28-,29+/m1/s1
InChIKeyVVKCFWFGEAKTJT-RQKPWJHBSA-N
MW615.76 g/mol
LogP4.16
Rot. Bonds10

About N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 57496127) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
PubChem CID57496127
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC NameN-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCO[C@H]1CN[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)cc(-c3ncco3)c2)C1
InChIInChI=1S/C33H37N5O5S/c1-20-19-44-32(36-20)28-9-6-11-38(28)33(41)24-15-22(14-23(16-24)31-34-10-12-43-31)30(40)37-27(13-21-7-4-3-5-8-21)29(39)26-17-25(42-2)18-35-26/h3-5,7-8,10,12,14-16,19,25-29,35,39H,6,9,11,13,17-18H2,1-2H3,(H,37,40)/t25-,26-,27+,28-,29+/m1/s1
InChIKeyVVKCFWFGEAKTJT-RQKPWJHBSA-N
XLogP4.16
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide with MolForge

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Related Compounds

tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate
CID 66697671
3-(fluoromethyl)-N-[1-hydroxy-3-phenyl-1-(4-phenylmethoxypyrrolidin-2-yl)propan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 75114068
3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45380487
N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45381608
3-(5-hexyl-1,3-oxazol-2-yl)-N-[1-hydroxy-1-(4-hydroxypyrrolidin-2-yl)-3-phenylpropan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 123776515
N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 70235705
N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
CID 57496077
methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate
CID 57496018
3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid
CID 66697590
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45381610
tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate
CID 66697751
N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide
CID 75114214

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (CID 57496127) is N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is CO[C@H]1CN[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)cc(-c3ncco3)c2)C1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The InChIKey is VVKCFWFGEAKTJT-RQKPWJHBSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-20-19-44-32(36-20)28-9-6-11-38(28)33(41)24-15-22(14-23(16-24)31-34-10-12-43-31)30(40)37-27(13-21-7-4-3-5-8-21)29(39)26-17-25(42-2)18-35-26/h3-5,7-8,10,12,14-16,19,25-29,35,39H,6,9,11,13,17-18H2,1-2H3,(H,37,40)/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 615.76 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 57496127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).