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

C31H46ClN5O5 — CID 159132012

About 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

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 (PubChem CID 159132012) has the molecular formula C31H46ClN5O5 and a molecular weight of 604.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159132012
• Molecular Formula: C31H46ClN5O5
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.32
• IUPAC Name: 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
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(CN2CCCC2)c1)C(=O)c1nn(CC(C)C)c(=O)o1.Cl
• InChI: InChI=1S/C31H45N5O5.ClH/c1-20(2)16-26(27(37)30-34-36(18-21(3)4)31(40)41-30)33-29(39)24-12-5-6-13-25(24)32-28(38)23-11-9-10-22(17-23)19-35-14-7-8-15-35;/h9-11,17,20-21,24-26H,5-8,12-16,18-19H2,1-4H3,(H,32,38)(H,33,39);1H/t24-,25+,26+;/m1./s1
• InChIKey: FRRZKQARJXAVKA-XYSGMXMOSA-N
• XLogP: 4.21
• TPSA: 126.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(CN2CCCC2)c1)C(=O)c1nn(CC(C)C)c(=O)o1.Cl.

What is the InChIKey of 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?

The InChIKey is FRRZKQARJXAVKA-XYSGMXMOSA-N. The full InChI is InChI=1S/C31H45N5O5.ClH/c1-20(2)16-26(27(37)30-34-36(18-21(3)4)31(40)41-30)33-29(39)24-12-5-6-13-25(24)32-28(38)23-11-9-10-22(17-23)19-35-14-7-8-15-35;/h9-11,17,20-21,24-26H,5-8,12-16,18-19H2,1-4H3,(H,32,38)(H,33,39);1H/t24-,25+,26+;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 604.19 g/mol, XLogP of 4.21, 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)-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 is sourced from PubChem (CID 159132012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).