(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide

C28H46N4O5 — CID 88504399

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCC(C)C[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@H](C(=O)NCCCN1CCOCC1)C(C)(C)C
InChIInChI=1S/C28H46N4O5/c1-21(2)18-23(19-24(33)31-37-20-22-10-7-6-8-11-22)26(34)30-25(28(3,4)5)27(35)29-12-9-13-32-14-16-36-17-15-32/h6-8,10-11,21,23,25H,9,12-20H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)/t23-,25-/m1/s1
InChIKeySDEDJHNWPIUGKU-ILBGXUMGSA-N
MW518.70 g/mol
LogP2.66
Rot. Bonds14

About (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (PubChem CID 88504399) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
PubChem CID88504399
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCC(C)C[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@H](C(=O)NCCCN1CCOCC1)C(C)(C)C
InChIInChI=1S/C28H46N4O5/c1-21(2)18-23(19-24(33)31-37-20-22-10-7-6-8-11-22)26(34)30-25(28(3,4)5)27(35)29-12-9-13-32-14-16-36-17-15-32/h6-8,10-11,21,23,25H,9,12-20H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)/t23-,25-/m1/s1
InChIKeySDEDJHNWPIUGKU-ILBGXUMGSA-N
XLogP2.66
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-5-phenyl-2-[1-(phenylmethoxyamino)ethyl]pentanamide
CID 123695596
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10483050
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
2-amino-N-(4-morpholin-4-ylbutyl)-2-phenylpropanamide;dihydrochloride
CID 120595503
(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 85472541
2-[(2,2-diphenylacetyl)amino]-4-methyl-N-[1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]pentanamide
CID 11512168
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide
CID 61148304
2-[[2-benzyl-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 123257241
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid
CID 54566343
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (CID 88504399) is (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is CC(C)C[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@H](C(=O)NCCCN1CCOCC1)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The InChIKey is SDEDJHNWPIUGKU-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-21(2)18-23(19-24(33)31-37-20-22-10-7-6-8-11-22)26(34)30-25(28(3,4)5)27(35)29-12-9-13-32-14-16-36-17-15-32/h6-8,10-11,21,23,25H,9,12-20H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)/t23-,25-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide has a molecular weight of 518.70 g/mol, XLogP of 2.66, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 88504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).