(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide

C27H39N5O6S — CID 54153476

IUPAC(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIInChI=1S/C27H39N5O6S/c1-16(2)20(22(33)24-29-30-26(38-24)27(5,6)18-12-9-8-10-13-18)28-23(34)19-14-11-15-32(19)25(35)21(17(3)4)31-39(7,36)37/h8-10,12-13,16-17,19-21,31H,11,14-15H2,1-7H3,(H,28,34)/t19-,20-,21-/m0/s1
InChIKeyOJJMMVUHNDPBOQ-ACRUOGEOSA-N
MW561.71 g/mol
LogP2.28
Rot. Bonds11

About (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 54153476) has the molecular formula C27H39N5O6S and a molecular weight of 561.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID54153476
Molecular FormulaC27H39N5O6S
Molecular Weight561.71 g/mol
Exact Mass561.26
IUPAC Name(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIInChI=1S/C27H39N5O6S/c1-16(2)20(22(33)24-29-30-26(38-24)27(5,6)18-12-9-8-10-13-18)28-23(34)19-14-11-15-32(19)25(35)21(17(3)4)31-39(7,36)37/h8-10,12-13,16-17,19-21,31H,11,14-15H2,1-7H3,(H,28,34)/t19-,20-,21-/m0/s1
InChIKeyOJJMMVUHNDPBOQ-ACRUOGEOSA-N
XLogP2.28
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-N-[3-methyl-1-[2-[[3-methyl-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazole-4-carboxamide
CID 90786127
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71001749
benzyl N-[1-[2-[[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85104620
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078395
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
2-[2-[[1-[2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
CID 85150156
2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid
CID 91896230
(2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10530236
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70044265
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-cyano-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10370853
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide (CID 54153476) is (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(C(C)(C)c2ccccc2)o1.
What is the InChIKey of (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OJJMMVUHNDPBOQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H39N5O6S/c1-16(2)20(22(33)24-29-30-26(38-24)27(5,6)18-12-9-8-10-13-18)28-23(34)19-14-11-15-32(19)25(35)21(17(3)4)31-39(7,36)37/h8-10,12-13,16-17,19-21,31H,11,14-15H2,1-7H3,(H,28,34)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54153476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).