N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide

C31H43N5O5 — CID 58760349

IUPACN-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(CN2CCCC2)c1)C(=O)c1nn(CC2CC2)c(=O)o1
InChIInChI=1S/C31H43N5O5/c1-20(2)16-26(27(37)30-34-36(31(40)41-30)19-21-12-13-21)33-29(39)24-10-3-4-11-25(24)32-28(38)23-9-7-8-22(17-23)18-35-14-5-6-15-35/h7-9,17,20-21,24-26H,3-6,10-16,18-19H2,1-2H3,(H,32,38)(H,33,39)/t24-,25+,26+/m1/s1
InChIKeyMSQHXOJWOXNXKJ-ZNZIZOMTSA-N
MW565.72 g/mol
LogP3.54
Rot. Bonds12

About N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide

N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 58760349) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID58760349
Molecular FormulaC31H43N5O5
Molecular Weight565.72 g/mol
Exact Mass565.33
IUPAC NameN-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(CN2CCCC2)c1)C(=O)c1nn(CC2CC2)c(=O)o1
InChIInChI=1S/C31H43N5O5/c1-20(2)16-26(27(37)30-34-36(31(40)41-30)19-21-12-13-21)33-29(39)24-10-3-4-11-25(24)32-28(38)23-9-7-8-22(17-23)18-35-14-5-6-15-35/h7-9,17,20-21,24-26H,3-6,10-16,18-19H2,1-2H3,(H,32,38)(H,33,39)/t24-,25+,26+/m1/s1
InChIKeyMSQHXOJWOXNXKJ-ZNZIZOMTSA-N
XLogP3.54
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide with MolForge

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Related Compounds

N-[(1S,2R)-2-[[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 159132012
N-[(1S,2S)-2-[[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760374
N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760324
N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 159363052
4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760284
N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 10182802
N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
CID 162096295
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 58760407
1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide
CID 91480287
2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 10208842
benzyl N-[(2S)-1-[[(2S)-1-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10183941

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide (CID 58760349) is N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(CN2CCCC2)c1)C(=O)c1nn(CC2CC2)c(=O)o1.
What is the InChIKey of N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is MSQHXOJWOXNXKJ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-20(2)16-26(27(37)30-34-36(31(40)41-30)19-21-12-13-21)33-29(39)24-10-3-4-11-25(24)32-28(38)23-9-7-8-22(17-23)18-35-14-5-6-15-35/h7-9,17,20-21,24-26H,3-6,10-16,18-19H2,1-2H3,(H,32,38)(H,33,39)/t24-,25+,26+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 565.72 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 58760349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).