(2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

C27H39N5O6S — CID 91114432

IUPAC(2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(Cc2nnc(C(=O)[C@H](C(C)C)N(C(=O)[C@@H](N)C(C)C)C(=O)N3CCC[C@H]3CS(C)(=O)=O)o2)c1
InChIInChI=1S/C27H39N5O6S/c1-16(2)22(28)26(34)32(27(35)31-12-8-11-20(31)15-39(6,36)37)23(17(3)4)24(33)25-30-29-21(38-25)14-19-10-7-9-18(5)13-19/h7,9-10,13,16-17,20,22-23H,8,11-12,14-15,28H2,1-6H3/t20-,22-,23-/m0/s1
InChIKeyWUTLVMBJCZZGNW-PMVMPFDFSA-N
MW561.71 g/mol
LogP2.62
Rot. Bonds10

About (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

(2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (PubChem CID 91114432) has the molecular formula C27H39N5O6S and a molecular weight of 561.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
PubChem CID91114432
Molecular FormulaC27H39N5O6S
Molecular Weight561.71 g/mol
Exact Mass561.26
IUPAC Name(2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(Cc2nnc(C(=O)[C@H](C(C)C)N(C(=O)[C@@H](N)C(C)C)C(=O)N3CCC[C@H]3CS(C)(=O)=O)o2)c1
InChIInChI=1S/C27H39N5O6S/c1-16(2)22(28)26(34)32(27(35)31-12-8-11-20(31)15-39(6,36)37)23(17(3)4)24(33)25-30-29-21(38-25)14-19-10-7-9-18(5)13-19/h7,9-10,13,16-17,20,22-23H,8,11-12,14-15,28H2,1-6H3/t20-,22-,23-/m0/s1
InChIKeyWUTLVMBJCZZGNW-PMVMPFDFSA-N
XLogP2.62
TPSA156.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (CID 91114432) is (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is Cc1cccc(Cc2nnc(C(=O)[C@H](C(C)C)N(C(=O)[C@@H](N)C(C)C)C(=O)N3CCC[C@H]3CS(C)(=O)=O)o2)c1.
What is the InChIKey of (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is WUTLVMBJCZZGNW-PMVMPFDFSA-N. The full InChI is InChI=1S/C27H39N5O6S/c1-16(2)22(28)26(34)32(27(35)31-12-8-11-20(31)15-39(6,36)37)23(17(3)4)24(33)25-30-29-21(38-25)14-19-10-7-9-18(5)13-19/h7,9-10,13,16-17,20,22-23H,8,11-12,14-15,28H2,1-6H3/t20-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 91114432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).