tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C29H37ClN4O5 — CID 15159736

IUPACtert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H37ClN4O5/c1-5-6-7-25-33-26(30)24(18-35)34(25)17-20-8-12-21(13-9-20)31-27(37)23(32-28(38)39-29(2,3)4)16-19-10-14-22(36)15-11-19/h8-15,23,35-36H,5-7,16-18H2,1-4H3,(H,31,37)(H,32,38)/t23-/m0/s1
InChIKeyHGVLLWAWBFPZFO-QHCPKHFHSA-N
MW557.09 g/mol
LogP5.20
Rot. Bonds11

About tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 15159736) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID15159736
Molecular FormulaC29H37ClN4O5
Molecular Weight557.09 g/mol
Exact Mass556.25
IUPAC Nametert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H37ClN4O5/c1-5-6-7-25-33-26(30)24(18-35)34(25)17-20-8-12-21(13-9-20)31-27(37)23(32-28(38)39-29(2,3)4)16-19-10-14-22(36)15-11-19/h8-15,23,35-36H,5-7,16-18H2,1-4H3,(H,31,37)(H,32,38)/t23-/m0/s1
InChIKeyHGVLLWAWBFPZFO-QHCPKHFHSA-N
XLogP5.20
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-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

(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210356
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
CID 70573239
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210941
tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210251
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212003
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 15159736) is tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HGVLLWAWBFPZFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-5-6-7-25-33-26(30)24(18-35)34(25)17-20-8-12-21(13-9-20)31-27(37)23(32-28(38)39-29(2,3)4)16-19-10-14-22(36)15-11-19/h8-15,23,35-36H,5-7,16-18H2,1-4H3,(H,31,37)(H,32,38)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 557.09 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15159736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).