benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate

C27H30N2O6 — CID 132941117

IUPACbenzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate
SMILESCOc1cc(OC)c([C@H](NC(=O)OCc2ccccc2)[C@H](C)NC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-18(28-26(30)20-13-9-6-10-14-20)25(29-27(31)35-17-19-11-7-5-8-12-19)24-22(33-3)15-21(32-2)16-23(24)34-4/h5-16,18,25H,17H2,1-4H3,(H,28,30)(H,29,31)/t18-,25+/m0/s1
InChIKeyQRVQEDBZIQSIFY-AVRWGWEMSA-N
MW478.55 g/mol
LogP4.50
Rot. Bonds10

About benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate

benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate (PubChem CID 132941117) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate
PubChem CID132941117
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namebenzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate
SMILESCOc1cc(OC)c([C@H](NC(=O)OCc2ccccc2)[C@H](C)NC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-18(28-26(30)20-13-9-6-10-14-20)25(29-27(31)35-17-19-11-7-5-8-12-19)24-22(33-3)15-21(32-2)16-23(24)34-4/h5-16,18,25H,17H2,1-4H3,(H,28,30)(H,29,31)/t18-,25+/m0/s1
InChIKeyQRVQEDBZIQSIFY-AVRWGWEMSA-N
XLogP4.50
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
CID 44557729
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl N-(2-carbamoyl-4,6-dimethoxyphenyl)carbamate
CID 70300379
benzyl N-[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamate
CID 42632051
benzyl N-[3-[(2-hydroxybenzoyl)amino]butan-2-yl]carbamate
CID 67174902
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate (CID 132941117) is benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate is COc1cc(OC)c([C@H](NC(=O)OCc2ccccc2)[C@H](C)NC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate?
The InChIKey is QRVQEDBZIQSIFY-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-18(28-26(30)20-13-9-6-10-14-20)25(29-27(31)35-17-19-11-7-5-8-12-19)24-22(33-3)15-21(32-2)16-23(24)34-4/h5-16,18,25H,17H2,1-4H3,(H,28,30)(H,29,31)/t18-,25+/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate?
benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-benzamido-1-(2,4,6-trimethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 132941117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).