N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide

C22H35N3O5 — CID 146157832

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NOCc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-14(2)12-16(19(27)24-18(21(29)23-6)22(3,4)5)17(26)20(28)25-30-13-15-10-8-7-9-11-15/h7-11,14,16-18,26H,12-13H2,1-6H3,(H,23,29)(H,24,27)(H,25,28)
InChIKeyHPHKDFFZSFCRLY-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.53
Rot. Bonds10

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (PubChem CID 146157832) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
PubChem CID146157832
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NOCc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-14(2)12-16(19(27)24-18(21(29)23-6)22(3,4)5)17(26)20(28)25-30-13-15-10-8-7-9-11-15/h7-11,14,16-18,26H,12-13H2,1-6H3,(H,23,29)(H,24,27)(H,25,28)
InChIKeyHPHKDFFZSFCRLY-UHFFFAOYSA-N
XLogP1.53
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
CID 59913882
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
benzyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 59050280
2-(carbamoylamino)-4-methyl-N-phenylmethoxypentanamide
CID 60668454
(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 11145249
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
CID 70257923
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 21299462
(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide
CID 102163162
(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
CID 57031229

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (CID 146157832) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NOCc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The InChIKey is HPHKDFFZSFCRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-14(2)12-16(19(27)24-18(21(29)23-6)22(3,4)5)17(26)20(28)25-30-13-15-10-8-7-9-11-15/h7-11,14,16-18,26H,12-13H2,1-6H3,(H,23,29)(H,24,27)(H,25,28).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide has a molecular weight of 421.54 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 146157832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).