tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C38H45N5O8 — CID 59975725

IUPACtert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(=O)C(c2ccc(OC)cc2)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C38H45N5O8/c1-37(2,3)51-36(47)42-38(4,5)35(46)40-30(23-50-22-25-11-9-8-10-12-25)34(45)41-31-21-43(24-39-31)32(26-13-17-28(48-6)18-14-26)33(44)27-15-19-29(49-7)20-16-27/h8-21,24,30,32H,22-23H2,1-7H3,(H,40,46)(H,41,45)(H,42,47)/t30-,32?/m1/s1
InChIKeyJPXMMFBHGVHAEO-VETVTEPKSA-N
MW699.81 g/mol
LogP5.32
Rot. Bonds15

About tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 59975725) has the molecular formula C38H45N5O8 and a molecular weight of 699.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID59975725
Molecular FormulaC38H45N5O8
Molecular Weight699.81 g/mol
Exact Mass699.33
IUPAC Nametert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(=O)C(c2ccc(OC)cc2)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C38H45N5O8/c1-37(2,3)51-36(47)42-38(4,5)35(46)40-30(23-50-22-25-11-9-8-10-12-25)34(45)41-31-21-43(24-39-31)32(26-13-17-28(48-6)18-14-26)33(44)27-15-19-29(49-7)20-16-27/h8-21,24,30,32H,22-23H2,1-7H3,(H,40,46)(H,41,45)(H,42,47)/t30-,32?/m1/s1
InChIKeyJPXMMFBHGVHAEO-VETVTEPKSA-N
XLogP5.32
TPSA159.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl 2-(4-ethoxyphenyl)-2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetate;methane
CID 159206410
ethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
CID 59975820
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59975992
methane;2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157281718
tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711496
methyl 1-[2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 20711275
tert-butyl N-[1-[[(2R)-1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976024
tert-butyl N-[1-[[1-[[1-[2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711353
ethyl 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(2-methylphenyl)acetate
CID 20711212
tert-butyl N-[1-[[1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-methylphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711426
2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 20710853
tert-butyl N-[2-methyl-1-[[1-[[1-[2-[4-(4-methylbenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20711430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 59975725) is tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is COc1ccc(C(=O)C(c2ccc(OC)cc2)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is JPXMMFBHGVHAEO-VETVTEPKSA-N. The full InChI is InChI=1S/C38H45N5O8/c1-37(2,3)51-36(47)42-38(4,5)35(46)40-30(23-50-22-25-11-9-8-10-12-25)34(45)41-31-21-43(24-39-31)32(26-13-17-28(48-6)18-14-26)33(44)27-15-19-29(49-7)20-16-27/h8-21,24,30,32H,22-23H2,1-7H3,(H,40,46)(H,41,45)(H,42,47)/t30-,32?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 699.81 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59975725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).