N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C22H30N4O3 — CID 11069367

IUPACN-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H30N4O3/c23-16-20(18-9-5-2-6-10-18)24-21(27)19(15-17-7-3-1-4-8-17)25-22(28)26-11-13-29-14-12-26/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-15H2,(H,24,27)(H,25,28)/t19-,20+/m0/s1
InChIKeyRPEOGYHALGWHII-VQTJNVASSA-N
MW398.51 g/mol
LogP2.75
Rot. Bonds6

About N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 11069367) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID11069367
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H30N4O3/c23-16-20(18-9-5-2-6-10-18)24-21(27)19(15-17-7-3-1-4-8-17)25-22(28)26-11-13-29-14-12-26/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-15H2,(H,24,27)(H,25,28)/t19-,20+/m0/s1
InChIKeyRPEOGYHALGWHII-VQTJNVASSA-N
XLogP2.75
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-3,3-dimethyl-butyl]-amide
CID 9822322
N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10002592
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 10271738
PhPr-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162660473
PhEt-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162663182
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 9843168
(S)-2-(N-(Morpholinocarbonyl)leucyl)amino-4-phenylbutanal
CID 10340297
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-2-phenyl-ethyl]-amide
CID 10927935
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-pentyl]-amide
CID 10960024
Morpholine-4-carboxylic acid {1-[(cyano-phenyl-methyl)-carbamoyl]-3-methyl-butyl}-amide
CID 11046559
Morpholine-4-carboxylic acid {1-[(benzyl-cyano-methyl)-carbamoyl]-3-methyl-butyl}-amide
CID 11810830
N-(Morpholinomethyl)phenytoin
CID 120407

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 11069367) is N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is N#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is RPEOGYHALGWHII-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30N4O3/c23-16-20(18-9-5-2-6-10-18)24-21(27)19(15-17-7-3-1-4-8-17)25-22(28)26-11-13-29-14-12-26/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-15H2,(H,24,27)(H,25,28)/t19-,20+/m0/s1.
What are the key properties of N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(S)-cyano(phenyl)methyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11069367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).