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

C32H34FN5O4S — CID 57496090

IUPACN-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H]3C[C@H](F)CN3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C32H34FN5O4S/c1-19-18-43-31(36-19)27-8-5-10-38(27)32(41)23-14-21(13-22(15-23)30-34-9-11-42-30)29(40)37-26(12-20-6-3-2-4-7-20)28(39)25-16-24(33)17-35-25/h2-4,6-7,9,11,13-15,18,24-28,35,39H,5,8,10,12,16-17H2,1H3,(H,37,40)/t24-,25+,26-,27+,28-/m0/s1
InChIKeyXBXOWNVRRJDOOY-BIJRFUASSA-N
MW603.72 g/mol
LogP4.49
Rot. Bonds9

About N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 57496090) has the molecular formula C32H34FN5O4S and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 CID57496090
Molecular FormulaC32H34FN5O4S
Molecular Weight603.72 g/mol
Exact Mass603.23
IUPAC NameN-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H]3C[C@H](F)CN3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C32H34FN5O4S/c1-19-18-43-31(36-19)27-8-5-10-38(27)32(41)23-14-21(13-22(15-23)30-34-9-11-42-30)29(40)37-26(12-20-6-3-2-4-7-20)28(39)25-16-24(33)17-35-25/h2-4,6-7,9,11,13-15,18,24-28,35,39H,5,8,10,12,16-17H2,1H3,(H,37,40)/t24-,25+,26-,27+,28-/m0/s1
InChIKeyXBXOWNVRRJDOOY-BIJRFUASSA-N
XLogP4.49
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 57496090) is N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H]3C[C@H](F)CN3)cc(-c3ncco3)c2)n1.
What is the InChIKey of N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 XBXOWNVRRJDOOY-BIJRFUASSA-N. The full InChI is InChI=1S/C32H34FN5O4S/c1-19-18-43-31(36-19)27-8-5-10-38(27)32(41)23-14-21(13-22(15-23)30-34-9-11-42-30)29(40)37-26(12-20-6-3-2-4-7-20)28(39)25-16-24(33)17-35-25/h2-4,6-7,9,11,13-15,18,24-28,35,39H,5,8,10,12,16-17H2,1H3,(H,37,40)/t24-,25+,26-,27+,28-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 603.72 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1-hydroxy-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 57496090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).