methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate

C24H38N4O6 — CID 90084118

IUPACmethyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC(=O)NCc1cccc(CNC(=O)NC(C(=O)OC)C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C24H38N4O6/c1-23(2,3)17(19(29)33-7)27-21(31)25-13-15-10-9-11-16(12-15)14-26-22(32)28-18(20(30)34-8)24(4,5)6/h9-12,17-18H,13-14H2,1-8H3,(H2,25,27,31)(H2,26,28,32)
InChIKeyMCIUPLNYOAUCMC-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.46
Rot. Bonds8

About methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate

methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate (PubChem CID 90084118) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate
PubChem CID90084118
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Namemethyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC(=O)NCc1cccc(CNC(=O)NC(C(=O)OC)C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C24H38N4O6/c1-23(2,3)17(19(29)33-7)27-21(31)25-13-15-10-9-11-16(12-15)14-26-22(32)28-18(20(30)34-8)24(4,5)6/h9-12,17-18H,13-14H2,1-8H3,(H2,25,27,31)(H2,26,28,32)
InChIKeyMCIUPLNYOAUCMC-UHFFFAOYSA-N
XLogP2.46
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 72991474
1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 111338038
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
CID 7529441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate (CID 90084118) is methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate is COC(=O)C(NC(=O)NCc1cccc(CNC(=O)NC(C(=O)OC)C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate?
The InChIKey is MCIUPLNYOAUCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-23(2,3)17(19(29)33-7)27-21(31)25-13-15-10-9-11-16(12-15)14-26-22(32)28-18(20(30)34-8)24(4,5)6/h9-12,17-18H,13-14H2,1-8H3,(H2,25,27,31)(H2,26,28,32).
What are the key properties of methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate?
methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 478.59 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 90084118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).