benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate

C34H36N2O5 — CID 54393598

IUPACbenzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N(CC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H36N2O5/c1-34(2,3)41-33(39)35-30(21-28-19-12-18-27-17-10-11-20-29(27)28)32(38)36(22-25-13-6-4-7-14-25)23-31(37)40-24-26-15-8-5-9-16-26/h4-20,30H,21-24H2,1-3H3,(H,35,39)/t30-/m1/s1
InChIKeyVIJINLWWAFZJLL-SSEXGKCCSA-N
MW552.67 g/mol
LogP6.05
Rot. Bonds10

About benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate

benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate (PubChem CID 54393598) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
PubChem CID54393598
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Namebenzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N(CC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H36N2O5/c1-34(2,3)41-33(39)35-30(21-28-19-12-18-27-17-10-11-20-29(27)28)32(38)36(22-25-13-6-4-7-14-25)23-31(37)40-24-26-15-8-5-9-16-26/h4-20,30H,21-24H2,1-3H3,(H,35,39)/t30-/m1/s1
InChIKeyVIJINLWWAFZJLL-SSEXGKCCSA-N
XLogP6.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 22876892
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164771640
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 161285819
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
CID 10010733
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate (CID 54393598) is benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate is CC(C)(C)OC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N(CC(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate?
The InChIKey is VIJINLWWAFZJLL-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-34(2,3)41-33(39)35-30(21-28-19-12-18-27-17-10-11-20-29(27)28)32(38)36(22-25-13-6-4-7-14-25)23-31(37)40-24-26-15-8-5-9-16-26/h4-20,30H,21-24H2,1-3H3,(H,35,39)/t30-/m1/s1.
What are the key properties of benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate?
benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate has a molecular weight of 552.67 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate is sourced from PubChem (CID 54393598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).