(2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H40N6O5S — CID 126602148

IUPAC(2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](N)C3)no2)C(C)C)cc1
InChIInChI=1S/C30H40N6O5S/c1-18(2)27(25-13-26(34-41-25)40-11-10-35-9-8-22(31)15-35)30(39)36-16-23(37)12-24(36)29(38)32-14-20-4-6-21(7-5-20)28-19(3)33-17-42-28/h4-7,13,17-18,22-24,27,37H,8-12,14-16,31H2,1-3H3,(H,32,38)/t22-,23-,24+,27?/m1/s1
InChIKeyWRFJKLTVOTXZJW-DMCRHAFWSA-N
MW596.75 g/mol
LogP2.54
Rot. Bonds11

About (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126602148) has the molecular formula C30H40N6O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID126602148
Molecular FormulaC30H40N6O5S
Molecular Weight596.75 g/mol
Exact Mass596.28
IUPAC Name(2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](N)C3)no2)C(C)C)cc1
InChIInChI=1S/C30H40N6O5S/c1-18(2)27(25-13-26(34-41-25)40-11-10-35-9-8-22(31)15-35)30(39)36-16-23(37)12-24(36)29(38)32-14-20-4-6-21(7-5-20)28-19(3)33-17-42-28/h4-7,13,17-18,22-24,27,37H,8-12,14-16,31H2,1-3H3,(H,32,38)/t22-,23-,24+,27?/m1/s1
InChIKeyWRFJKLTVOTXZJW-DMCRHAFWSA-N
XLogP2.54
TPSA147.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126602148) is (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](N)C3)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WRFJKLTVOTXZJW-DMCRHAFWSA-N. The full InChI is InChI=1S/C30H40N6O5S/c1-18(2)27(25-13-26(34-41-25)40-11-10-35-9-8-22(31)15-35)30(39)36-16-23(37)12-24(36)29(38)32-14-20-4-6-21(7-5-20)28-19(3)33-17-42-28/h4-7,13,17-18,22-24,27,37H,8-12,14-16,31H2,1-3H3,(H,32,38)/t22-,23-,24+,27?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126602148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).