benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H33N3O8S — CID 20585997

IUPACbenzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C25H33N3O8S/c1-17(2)12-21(28-25(31)36-16-18-8-6-5-7-9-18)24(30)26-14-19(29)15-27-37(32,33)20-10-11-22(34-3)23(13-20)35-4/h5-11,13,17,21,27H,12,14-16H2,1-4H3,(H,26,30)(H,28,31)/t21-/m0/s1
InChIKeyZDCHFKFKKODOLI-NRFANRHFSA-N
MW535.62 g/mol
LogP2.01
Rot. Bonds14

About benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 20585997) has the molecular formula C25H33N3O8S and a molecular weight of 535.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID20585997
Molecular FormulaC25H33N3O8S
Molecular Weight535.62 g/mol
Exact Mass535.20
IUPAC Namebenzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C25H33N3O8S/c1-17(2)12-21(28-25(31)36-16-18-8-6-5-7-9-18)24(30)26-14-19(29)15-27-37(32,33)20-10-11-22(34-3)23(13-20)35-4/h5-11,13,17,21,27H,12,14-16H2,1-4H3,(H,26,30)(H,28,31)/t21-/m0/s1
InChIKeyZDCHFKFKKODOLI-NRFANRHFSA-N
XLogP2.01
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
CID 20585994
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
CID 54468361
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 20585997) is benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(S(=O)(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZDCHFKFKKODOLI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O8S/c1-17(2)12-21(28-25(31)36-16-18-8-6-5-7-9-18)24(30)26-14-19(29)15-27-37(32,33)20-10-11-22(34-3)23(13-20)35-4/h5-11,13,17,21,27H,12,14-16H2,1-4H3,(H,26,30)(H,28,31)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.62 g/mol, XLogP of 2.01, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).