N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C22H32N4O4 — CID 10938614

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C22H32N4O4/c1-16(2)12-20(25-22(28)26-8-10-29-11-9-26)21(27)24-19(13-23)15-30-14-18-7-5-4-6-17(18)3/h4-7,16,19-20H,8-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
InChIKeyGRYWUGBESIFDLU-UXHICEINSA-N
MW416.52 g/mol
LogP1.98
Rot. Bonds9

About N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 10938614) 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-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID10938614
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C22H32N4O4/c1-16(2)12-20(25-22(28)26-8-10-29-11-9-26)21(27)24-19(13-23)15-30-14-18-7-5-4-6-17(18)3/h4-7,16,19-20H,8-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
InChIKeyGRYWUGBESIFDLU-UXHICEINSA-N
XLogP1.98
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.98
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-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 10938614) is N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is GRYWUGBESIFDLU-UXHICEINSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-16(2)12-20(25-22(28)26-8-10-29-11-9-26)21(27)24-19(13-23)15-30-14-18-7-5-4-6-17(18)3/h4-7,16,19-20H,8-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 1.98, 9 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-[(2-methylphenyl)methoxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10938614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).