tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate

C36H51NO8 — CID 54011296

IUPACtert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
SMILESCOc1ccc(C[C@H](NC(=O)C2(CC(CCOc3ccc(CO)cc3)C(=O)OC(C)(C)C)CCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H51NO8/c1-34(2,3)44-31(39)27(18-21-43-29-16-12-26(24-38)13-17-29)23-36(19-8-9-20-36)33(41)37-30(32(40)45-35(4,5)6)22-25-10-14-28(42-7)15-11-25/h10-17,27,30,38H,8-9,18-24H2,1-7H3,(H,37,41)/t27?,30-/m0/s1
InChIKeyKSNYIFXJDWPBRE-MILIPEGGSA-N
MW625.80 g/mol
LogP5.93
Rot. Bonds14

About tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate

tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate (PubChem CID 54011296) has the molecular formula C36H51NO8 and a molecular weight of 625.80 g/mol. Its IUPAC name is tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
PubChem CID54011296
Molecular FormulaC36H51NO8
Molecular Weight625.80 g/mol
Exact Mass625.36
IUPAC Nametert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
SMILESCOc1ccc(C[C@H](NC(=O)C2(CC(CCOc3ccc(CO)cc3)C(=O)OC(C)(C)C)CCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H51NO8/c1-34(2,3)44-31(39)27(18-21-43-29-16-12-26(24-38)13-17-29)23-36(19-8-9-20-36)33(41)37-30(32(40)45-35(4,5)6)22-25-10-14-28(42-7)15-11-25/h10-17,27,30,38H,8-9,18-24H2,1-7H3,(H,37,41)/t27?,30-/m0/s1
InChIKeyKSNYIFXJDWPBRE-MILIPEGGSA-N
XLogP5.93
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate 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 (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate
CID 67921527
tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
CID 54272864
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate?
The IUPAC name of tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate (CID 54011296) is tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate is COc1ccc(C[C@H](NC(=O)C2(CC(CCOc3ccc(CO)cc3)C(=O)OC(C)(C)C)CCCC2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate?
The InChIKey is KSNYIFXJDWPBRE-MILIPEGGSA-N. The full InChI is InChI=1S/C36H51NO8/c1-34(2,3)44-31(39)27(18-21-43-29-16-12-26(24-38)13-17-29)23-36(19-8-9-20-36)33(41)37-30(32(40)45-35(4,5)6)22-25-10-14-28(42-7)15-11-25/h10-17,27,30,38H,8-9,18-24H2,1-7H3,(H,37,41)/t27?,30-/m0/s1.
What are the key properties of tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate?
tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate has a molecular weight of 625.80 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate is sourced from PubChem (CID 54011296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).