benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

C33H38N4O8 — CID 135055803

IUPACbenzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc([C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H38N4O8/c1-33(2,3)45-32(42)35-20-26(38)36-28(23-15-17-25(43-4)18-16-23)29(30(40)24-13-9-6-10-14-24)37-27(39)19-34-31(41)44-21-22-11-7-5-8-12-22/h5-18,28-29H,19-21H2,1-4H3,(H,34,41)(H,35,42)(H,36,38)(H,37,39)/t28-,29+/m1/s1
InChIKeyCDSQXXIHLAGUES-WDYNHAJCSA-N
MW618.69 g/mol
LogP3.67
Rot. Bonds13

About benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 135055803) has the molecular formula C33H38N4O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID135055803
Molecular FormulaC33H38N4O8
Molecular Weight618.69 g/mol
Exact Mass618.27
IUPAC Namebenzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc([C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H38N4O8/c1-33(2,3)45-32(42)35-20-26(38)36-28(23-15-17-25(43-4)18-16-23)29(30(40)24-13-9-6-10-14-24)37-27(39)19-34-31(41)44-21-22-11-7-5-8-12-22/h5-18,28-29H,19-21H2,1-4H3,(H,34,41)(H,35,42)(H,36,38)(H,37,39)/t28-,29+/m1/s1
InChIKeyCDSQXXIHLAGUES-WDYNHAJCSA-N
XLogP3.67
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
CID 155933231
benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
CID 118927750
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 60596157
(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 91262161
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
CID 138110003
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 135055803) is benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is COc1ccc([C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is CDSQXXIHLAGUES-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H38N4O8/c1-33(2,3)45-32(42)35-20-26(38)36-28(23-15-17-25(43-4)18-16-23)29(30(40)24-13-9-6-10-14-24)37-27(39)19-34-31(41)44-21-22-11-7-5-8-12-22/h5-18,28-29H,19-21H2,1-4H3,(H,34,41)(H,35,42)(H,36,38)(H,37,39)/t28-,29+/m1/s1.
What are the key properties of benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 618.69 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 135055803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).