(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C34H44ClN5O7S — CID 25018078

IUPAC(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2cc(C)ccc2o1
InChIInChI=1S/C34H44ClN5O7S/c1-4-26(31(41)33-38-28-17-21(2)5-12-30(28)47-33)37-32(42)29-18-25(46-20-23-6-9-24(35)10-7-23)19-40(29)34(43)27(39-48(3,44)45)11-8-22-13-15-36-16-14-22/h5-7,9-10,12,17,22,25-27,29,36,39H,4,8,11,13-16,18-20H2,1-3H3,(H,37,42)/t25-,26+,27-,29+/m1/s1
InChIKeyFOTSMIPWZOBOCA-LEZVCQOQSA-N
MW702.27 g/mol
LogP3.75
Rot. Bonds14

About (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25018078) has the molecular formula C34H44ClN5O7S and a molecular weight of 702.27 g/mol. Its IUPAC name is (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID25018078
Molecular FormulaC34H44ClN5O7S
Molecular Weight702.27 g/mol
Exact Mass701.26
IUPAC Name(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2cc(C)ccc2o1
InChIInChI=1S/C34H44ClN5O7S/c1-4-26(31(41)33-38-28-17-21(2)5-12-30(28)47-33)37-32(42)29-18-25(46-20-23-6-9-24(35)10-7-23)19-40(29)34(43)27(39-48(3,44)45)11-8-22-13-15-36-16-14-22/h5-7,9-10,12,17,22,25-27,29,36,39H,4,8,11,13-16,18-20H2,1-3H3,(H,37,42)/t25-,26+,27-,29+/m1/s1
InChIKeyFOTSMIPWZOBOCA-LEZVCQOQSA-N
XLogP3.75
TPSA159.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.27
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]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

Related Compounds

Cbz-Val-Pro-Val-(2-benzoxazole)
CID 10053241
2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-pyrrolidine-2-carbonyl)-amino]-3-methyl-butyryl}-benzooxazole-5-carboxylic acid amide
CID 9962331
N1-((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-N4-(4-chlorophenylsulfonyl)terephthalamide
CID 10032899
2-[(S)-3-Methyl-2-({(S)-1-[(S)-3-methyl-2-(4-trifluoromethanesulfonylamino-benzoylamino)-butyryl]-pyrrolidine-2-carbonyl}-amino)-butyryl]-benzooxazole-5-carboxylic acid methyl ester
CID 10055681
2-((S)-2-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-3-methyl-butyryl)-benzooxazole-5-carboxylic acid methyl ester
CID 10100215
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 10101683
2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-pyrrolidine-2-carbonyl)-amino]-3-methyl-butyryl}-benzooxazole-5-carboxylic acid methyl ester
CID 10101834
(S)-1-[(S)-2-(4-Benzenesulfonylaminocarbonyl-benzoylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid [(S)-1-(benzooxazole-2-carbonyl)-2-methyl-propyl]-amide
CID 10372563
1-(4-(((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamoyl)phenyl)-3-(4-chlorophenylsulfonyl)urea
CID 10372900
(S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-benzoylamino]-3-methyl-butyryl}-pyrrolidine-2-carboxylic acid [(S)-1-(5-hydroxymethyl-benzooxazole-2-carbonyl)-2-methyl-propyl]-amide
CID 10440161
methyl 2-((S)-2-((S)-1-((S)-2-(4-(carbamoyl)benzamido)-3-methylbutanoyl)pyrrolidine-2-carboxamido)-3-methylbutanoyl)benzo[d]oxazole-6-carboxylate
CID 10440316
methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate
CID 10440405

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 25018078) is (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2cc(C)ccc2o1.
What is the InChIKey of (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FOTSMIPWZOBOCA-LEZVCQOQSA-N. The full InChI is InChI=1S/C34H44ClN5O7S/c1-4-26(31(41)33-38-28-17-21(2)5-12-30(28)47-33)37-32(42)29-18-25(46-20-23-6-9-24(35)10-7-23)19-40(29)34(43)27(39-48(3,44)45)11-8-22-13-15-36-16-14-22/h5-7,9-10,12,17,22,25-27,29,36,39H,4,8,11,13-16,18-20H2,1-3H3,(H,37,42)/t25-,26+,27-,29+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 702.27 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25018078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).