(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide

C29H35N3O5 — CID 59913882

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NOCc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H35N3O5/c1-29(2,3)25(28(36)30-4)31-26(34)23(17-20-14-15-21-12-8-9-13-22(21)16-20)24(33)27(35)32-37-18-19-10-6-5-7-11-19/h5-16,23-25,33H,17-18H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)/t23-,24+,25-/m1/s1
InChIKeyDRYCUIOQNXTUEM-DSNGMDLFSA-N
MW505.62 g/mol
LogP2.88
Rot. Bonds10

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide (PubChem CID 59913882) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
PubChem CID59913882
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NOCc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H35N3O5/c1-29(2,3)25(28(36)30-4)31-26(34)23(17-20-14-15-21-12-8-9-13-22(21)16-20)24(33)27(35)32-37-18-19-10-6-5-7-11-19/h5-16,23-25,33H,17-18H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)/t23-,24+,25-/m1/s1
InChIKeyDRYCUIOQNXTUEM-DSNGMDLFSA-N
XLogP2.88
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.88
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

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(naphthalen-2-ylmethyl)butanediamide
CID 74999760
(2R,3S)-3-[2-(dimethylamino)ethoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913933
3-cyclohexyloxy-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 23387737
(2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913833
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylmethylamino)butanediamide
CID 11798586
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
2-amino-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-naphthalen-2-ylpropanamide
CID 167079365
(2R,3S)-N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913884
3,5-dichlorobenzamide;N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 142075054
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide (CID 59913882) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide is CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NOCc1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide?
The InChIKey is DRYCUIOQNXTUEM-DSNGMDLFSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-29(2,3)25(28(36)30-4)31-26(34)23(17-20-14-15-21-12-8-9-13-22(21)16-20)24(33)27(35)32-37-18-19-10-6-5-7-11-19/h5-16,23-25,33H,17-18H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)/t23-,24+,25-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide has a molecular weight of 505.62 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 59913882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).