(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide

C33H44N4O7 — CID 135731796

IUPAC(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C33H44N4O7/c1-33(2,3)29(32(41)34-4)35-30(39)25(13-9-10-18-43-20-22-11-7-6-8-12-22)28(31(40)36-42)44-21-23-14-16-26-24(19-23)15-17-27(38)37(26)5/h6-8,11-12,14-17,19,25,28-29,42H,9-10,13,18,20-21H2,1-5H3,(H,34,41)(H,35,39)(H,36,40)/t25-,28-,29+/m0/s1
InChIKeyVLIKEUSFLKKGIJ-OWPQXHQJSA-N
MW608.74 g/mol
LogP3.21
Rot. Bonds15

About (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide

(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide (PubChem CID 135731796) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide
PubChem CID135731796
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C33H44N4O7/c1-33(2,3)29(32(41)34-4)35-30(39)25(13-9-10-18-43-20-22-11-7-6-8-12-22)28(31(40)36-42)44-21-23-14-16-26-24(19-23)15-17-27(38)37(26)5/h6-8,11-12,14-17,19,25,28-29,42H,9-10,13,18,20-21H2,1-5H3,(H,34,41)(H,35,39)(H,36,40)/t25-,28-,29+/m0/s1
InChIKeyVLIKEUSFLKKGIJ-OWPQXHQJSA-N
XLogP3.21
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
(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
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
CID 10073348
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
CID 59913882
3-cyclohexyloxy-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 23387737
(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-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680
(2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913852
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
CID 163880506

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide?
The IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide (CID 135731796) is (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide?
The canonical SMILES for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide?
The InChIKey is VLIKEUSFLKKGIJ-OWPQXHQJSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-33(2,3)29(32(41)34-4)35-30(39)25(13-9-10-18-43-20-22-11-7-6-8-12-22)28(31(40)36-42)44-21-23-14-16-26-24(19-23)15-17-27(38)37(26)5/h6-8,11-12,14-17,19,25,28-29,42H,9-10,13,18,20-21H2,1-5H3,(H,34,41)(H,35,39)(H,36,40)/t25-,28-,29+/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide?
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide has a molecular weight of 608.74 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide is sourced from PubChem (CID 135731796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).