benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate

C35H37N3O9 — CID 11181274

IUPACbenzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate
SMILESCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cc(OC)c(C)c(OCc2ccccc2)c1)c1cc(O)c(OC)c(O)c1
InChIInChI=1S/C35H37N3O9/c1-21-28(44-3)17-25(18-29(21)46-19-22-11-7-5-8-12-22)31(38-35(43)47-20-23-13-9-6-10-14-23)34(42)37-30(33(41)36-2)24-15-26(39)32(45-4)27(40)16-24/h5-18,30-31,39-40H,19-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t30-,31+/m1/s1
InChIKeyCZFPOKSVEAFHDX-JSOSNVBQSA-N
MW643.69 g/mol
LogP4.57
Rot. Bonds13

About benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate

benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate (PubChem CID 11181274) has the molecular formula C35H37N3O9 and a molecular weight of 643.69 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate
PubChem CID11181274
Molecular FormulaC35H37N3O9
Molecular Weight643.69 g/mol
Exact Mass643.25
IUPAC Namebenzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate
SMILESCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cc(OC)c(C)c(OCc2ccccc2)c1)c1cc(O)c(OC)c(O)c1
InChIInChI=1S/C35H37N3O9/c1-21-28(44-3)17-25(18-29(21)46-19-22-11-7-5-8-12-22)31(38-35(43)47-20-23-13-9-6-10-14-23)34(42)37-30(33(41)36-2)24-15-26(39)32(45-4)27(40)16-24/h5-18,30-31,39-40H,19-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t30-,31+/m1/s1
InChIKeyCZFPOKSVEAFHDX-JSOSNVBQSA-N
XLogP4.57
TPSA164.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.69
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

CID 11355379
CID 11355379
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181
(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 10417814
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 135071512
2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
CID 10260066
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate (CID 11181274) is benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate is CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cc(OC)c(C)c(OCc2ccccc2)c1)c1cc(O)c(OC)c(O)c1.
What is the InChIKey of benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate?
The InChIKey is CZFPOKSVEAFHDX-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H37N3O9/c1-21-28(44-3)17-25(18-29(21)46-19-22-11-7-5-8-12-22)31(38-35(43)47-20-23-13-9-6-10-14-23)34(42)37-30(33(41)36-2)24-15-26(39)32(45-4)27(40)16-24/h5-18,30-31,39-40H,19-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t30-,31+/m1/s1.
What are the key properties of benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate?
benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate has a molecular weight of 643.69 g/mol, XLogP of 4.57, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[[(1R)-1-(3,5-dihydroxy-4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1-(3-methoxy-4-methyl-5-phenylmethoxyphenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 11181274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).