benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

C24H31N3O5 — CID 102323425

IUPACbenzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O5/c1-17(2)13-21(23(29)25-14-18-9-11-20(31-3)12-10-18)27-22(28)15-26-24(30)32-16-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t21-/m1/s1
InChIKeySSDMOLDCWREEDR-OAQYLSRUSA-N
MW441.53 g/mol
LogP2.77
Rot. Bonds11

About benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 102323425) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID102323425
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namebenzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O5/c1-17(2)13-21(23(29)25-14-18-9-11-20(31-3)12-10-18)27-22(28)15-26-24(30)32-16-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t21-/m1/s1
InChIKeySSDMOLDCWREEDR-OAQYLSRUSA-N
XLogP2.77
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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benzyl N-[(2S)-1-[[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10578062
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 102323425) is benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is COc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SSDMOLDCWREEDR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-17(2)13-21(23(29)25-14-18-9-11-20(31-3)12-10-18)27-22(28)15-26-24(30)32-16-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t21-/m1/s1.
What are the key properties of benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 102323425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).