[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C28H45NO5 — CID 67633199

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1ccc(C[C@@H](C[C@@H](C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H45NO5/c1-18(2)24-14-9-19(3)15-25(24)33-26(30)20(4)16-22(29-27(31)34-28(5,6)7)17-21-10-12-23(32-8)13-11-21/h10-13,18-20,22,24-25H,9,14-17H2,1-8H3,(H,29,31)/t19-,20-,22-,24+,25-/m1/s1
InChIKeyCDAOFIGSOMPINF-VYTUITJBSA-N
MW475.67 g/mol
LogP6.16
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 67633199) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID67633199
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1ccc(C[C@@H](C[C@@H](C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H45NO5/c1-18(2)24-14-9-19(3)15-25(24)33-26(30)20(4)16-22(29-27(31)34-28(5,6)7)17-21-10-12-23(32-8)13-11-21/h10-13,18-20,22,24-25H,9,14-17H2,1-8H3,(H,29,31)/t19-,20-,22-,24+,25-/m1/s1
InChIKeyCDAOFIGSOMPINF-VYTUITJBSA-N
XLogP6.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 67633199) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COc1ccc(C[C@@H](C[C@@H](C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is CDAOFIGSOMPINF-VYTUITJBSA-N. The full InChI is InChI=1S/C28H45NO5/c1-18(2)24-14-9-19(3)15-25(24)33-26(30)20(4)16-22(29-27(31)34-28(5,6)7)17-21-10-12-23(32-8)13-11-21/h10-13,18-20,22,24-25H,9,14-17H2,1-8H3,(H,29,31)/t19-,20-,22-,24+,25-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 475.67 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 67633199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).