N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C21H32N4O4 — CID 23585971

IUPACN-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILES[H]/N=C/[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C21H32N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,13,16,18-19,22H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/b22-13+/t18-,19+/m1/s1
InChIKeyKFQOFPJKGCISAG-FNTCUZDCSA-N
MW404.51 g/mol
LogP1.79
Rot. Bonds10

About N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 23585971) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID23585971
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILES[H]/N=C/[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C21H32N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,13,16,18-19,22H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/b22-13+/t18-,19+/m1/s1
InChIKeyKFQOFPJKGCISAG-FNTCUZDCSA-N
XLogP1.79
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 5287799
AK 295
CID 183798
N-((S)-1-((R)-2-(benzyloxy)-1-cyanoethylamino)-3-cyclohexyl-1-oxopropan-2-yl)morpholine-4-carboxamide
CID 10252805
Morpholine-4-carboxylic acid (1-{[(3-chloro-benzyloxymethyl)-cyano-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 10884634
Morpholine-4-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-3,3-dimethyl-butyl}-amide
CID 11058796
Morpholine-4-carboxylic acid (1-{[(2-chloro-benzyloxymethyl)-cyano-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 11732856
Dipeptidyl nitrile, 16a
CID 23648422
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 10906131
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 11059525
Z-L-Abu-CONH(CH2)3-morpholine
CID 9827472
Morpholine-4-carboxylic acid (1-{[cyano-(2-methyl-benzyloxymethyl)-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 10938614
Morpholine-4-carboxylic acid (1-{[(4-chloro-benzyloxymethyl)-cyano-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 11826257

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 23585971) is N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is [H]/N=C/[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is KFQOFPJKGCISAG-FNTCUZDCSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,13,16,18-19,22H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/b22-13+/t18-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23585971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).