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

C31H40N6O6 — CID 58583607

IUPACtert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)NCc2ccccc2)cn1
InChIInChI=1S/C31H40N6O6/c1-30(2,3)43-29(41)36-31(4,5)28(40)34-24(20-42-19-23-14-10-7-11-15-23)27(39)35-25-17-37(21-33-25)18-26(38)32-16-22-12-8-6-9-13-22/h6-15,17,21,24H,16,18-20H2,1-5H3,(H,32,38)(H,34,40)(H,35,39)(H,36,41)/t24-/m1/s1
InChIKeyFAZOVLSFZDZKPX-XMMPIXPASA-N
MW592.70 g/mol
LogP3.14
Rot. Bonds13

About tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-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-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 58583607) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-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-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID58583607
Molecular FormulaC31H40N6O6
Molecular Weight592.70 g/mol
Exact Mass592.30
IUPAC Nametert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)NCc2ccccc2)cn1
InChIInChI=1S/C31H40N6O6/c1-30(2,3)43-29(41)36-31(4,5)28(40)34-24(20-42-19-23-14-10-7-11-15-23)27(39)35-25-17-37(21-33-25)18-26(38)32-16-22-12-8-6-9-13-22/h6-15,17,21,24H,16,18-20H2,1-5H3,(H,32,38)(H,34,40)(H,35,39)(H,36,41)/t24-/m1/s1
InChIKeyFAZOVLSFZDZKPX-XMMPIXPASA-N
XLogP3.14
TPSA152.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59976136
tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976034
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
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
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
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
CID 23593893
CID 23593893
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
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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-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-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 58583607) is tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-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-[2-(benzylamino)-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-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)NCc2ccccc2)cn1.
What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is FAZOVLSFZDZKPX-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40N6O6/c1-30(2,3)43-29(41)36-31(4,5)28(40)34-24(20-42-19-23-14-10-7-11-15-23)27(39)35-25-17-37(21-33-25)18-26(38)32-16-22-12-8-6-9-13-22/h6-15,17,21,24H,16,18-20H2,1-5H3,(H,32,38)(H,34,40)(H,35,39)(H,36,41)/t24-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-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-[2-(benzylamino)-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 592.70 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-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 58583607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).