benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate

C28H31N3O4 — CID 11070755

IUPACbenzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H31N3O4/c1-19(2)16-25(26(29)32)31-27(33)24-15-9-8-14-23(24)22-13-7-6-12-21(22)17-30-28(34)35-18-20-10-4-3-5-11-20/h3-15,19,25H,16-18H2,1-2H3,(H2,29,32)(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyQXKHSISTTMTXCV-VWLOTQADSA-N
MW473.57 g/mol
LogP4.41
Rot. Bonds10

About benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate

benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 11070755) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID11070755
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Namebenzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H31N3O4/c1-19(2)16-25(26(29)32)31-27(33)24-15-9-8-14-23(24)22-13-7-6-12-21(22)17-30-28(34)35-18-20-10-4-3-5-11-20/h3-15,19,25H,16-18H2,1-2H3,(H2,29,32)(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyQXKHSISTTMTXCV-VWLOTQADSA-N
XLogP4.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate (CID 11070755) is benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate is CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is QXKHSISTTMTXCV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19(2)16-25(26(29)32)31-27(33)24-15-9-8-14-23(24)22-13-7-6-12-21(22)17-30-28(34)35-18-20-10-4-3-5-11-20/h3-15,19,25H,16-18H2,1-2H3,(H2,29,32)(H,30,34)(H,31,33)/t25-/m0/s1.
What are the key properties of benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).