4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate

C32H43NO5 — CID 10459381

IUPAC4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(CC(=O)OC(C)(C)C)NC(=O)c2ccccc2)C1
InChIInChI=1S/C32H43NO5/c1-22-18-19-25(31(5,6)24-16-12-9-13-17-24)26(20-22)37-29(36)32(7,21-27(34)38-30(2,3)4)33-28(35)23-14-10-8-11-15-23/h8-17,22,25-26H,18-21H2,1-7H3,(H,33,35)/t22-,25-,26-,32+/m1/s1
InChIKeyHXAMVLMXANHMBZ-CHKFAFGRSA-N
MW521.70 g/mol
LogP6.23
Rot. Bonds8

About 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate

4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate (PubChem CID 10459381) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate
PubChem CID10459381
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(CC(=O)OC(C)(C)C)NC(=O)c2ccccc2)C1
InChIInChI=1S/C32H43NO5/c1-22-18-19-25(31(5,6)24-16-12-9-13-17-24)26(20-22)37-29(36)32(7,21-27(34)38-30(2,3)4)33-28(35)23-14-10-8-11-15-23/h8-17,22,25-26H,18-21H2,1-7H3,(H,33,35)/t22-,25-,26-,32+/m1/s1
InChIKeyHXAMVLMXANHMBZ-CHKFAFGRSA-N
XLogP6.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate (CID 10459381) is 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(CC(=O)OC(C)(C)C)NC(=O)c2ccccc2)C1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate?
The InChIKey is HXAMVLMXANHMBZ-CHKFAFGRSA-N. The full InChI is InChI=1S/C32H43NO5/c1-22-18-19-25(31(5,6)24-16-12-9-13-17-24)26(20-22)37-29(36)32(7,21-27(34)38-30(2,3)4)33-28(35)23-14-10-8-11-15-23/h8-17,22,25-26H,18-21H2,1-7H3,(H,33,35)/t22-,25-,26-,32+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate has a molecular weight of 521.70 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate is sourced from PubChem (CID 10459381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).