benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate

C25H34N2O4S — CID 70049941

IUPACbenzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)CC(CNC(Cc1ccccc1)C(=O)CS(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O4S/c1-19(2)14-22(27-25(29)31-17-21-12-8-5-9-13-21)16-26-23(24(28)18-32(3)30)15-20-10-6-4-7-11-20/h4-13,19,22-23,26H,14-18H2,1-3H3,(H,27,29)
InChIKeyBTVDADIJSFEXOC-UHFFFAOYSA-N
MW458.62 g/mol
LogP3.48
Rot. Bonds13

About benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate

benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate (PubChem CID 70049941) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
PubChem CID70049941
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Namebenzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)CC(CNC(Cc1ccccc1)C(=O)CS(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O4S/c1-19(2)14-22(27-25(29)31-17-21-12-8-5-9-13-21)16-26-23(24(28)18-32(3)30)15-20-10-6-4-7-11-20/h4-13,19,22-23,26H,14-18H2,1-3H3,(H,27,29)
InChIKeyBTVDADIJSFEXOC-UHFFFAOYSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
CID 59336735
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68583965
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70051326
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
CID 177479953

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate (CID 70049941) is benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate is CC(C)CC(CNC(Cc1ccccc1)C(=O)CS(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
The InChIKey is BTVDADIJSFEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-19(2)14-22(27-25(29)31-17-21-12-8-5-9-13-21)16-26-23(24(28)18-32(3)30)15-20-10-6-4-7-11-20/h4-13,19,22-23,26H,14-18H2,1-3H3,(H,27,29).
What are the key properties of benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate has a molecular weight of 458.62 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 70049941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).