N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C22H32N4O4 — CID 11058796

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C22H32N4O4/c1-22(2,3)13-19(25-21(28)26-9-11-29-12-10-26)20(27)24-18(14-23)16-30-15-17-7-5-4-6-8-17/h4-8,18-19H,9-13,15-16H2,1-3H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
InChIKeySXIIFTDRVOJBPT-MOPGFXCFSA-N
MW416.52 g/mol
LogP2.06
Rot. Bonds8

About N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 11058796) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID11058796
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C22H32N4O4/c1-22(2,3)13-19(25-21(28)26-9-11-29-12-10-26)20(27)24-18(14-23)16-30-15-17-7-5-4-6-8-17/h4-8,18-19H,9-13,15-16H2,1-3H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
InChIKeySXIIFTDRVOJBPT-MOPGFXCFSA-N
XLogP2.06
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 11058796) is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is SXIIFTDRVOJBPT-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-22(2,3)13-19(25-21(28)26-9-11-29-12-10-26)20(27)24-18(14-23)16-30-15-17-7-5-4-6-8-17/h4-8,18-19H,9-13,15-16H2,1-3H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11058796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).