bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate

C32H60N2O4 — CID 101239741

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](NC(C)(C)C)[C@@H](NC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C32H60N2O4/c1-19(2)23-15-13-21(5)17-25(23)37-29(35)27(33-31(7,8)9)28(34-32(10,11)12)30(36)38-26-18-22(6)14-16-24(26)20(3)4/h19-28,33-34H,13-18H2,1-12H3/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyAFFHPEOQPBRULC-YNMRTIPJSA-N
MW536.84 g/mol
LogP6.51
Rot. Bonds9

About bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate (PubChem CID 101239741) has the molecular formula C32H60N2O4 and a molecular weight of 536.84 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate
PubChem CID101239741
Molecular FormulaC32H60N2O4
Molecular Weight536.84 g/mol
Exact Mass536.46
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](NC(C)(C)C)[C@@H](NC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C32H60N2O4/c1-19(2)23-15-13-21(5)17-25(23)37-29(35)27(33-31(7,8)9)28(34-32(10,11)12)30(36)38-26-18-22(6)14-16-24(26)20(3)4/h19-28,33-34H,13-18H2,1-12H3/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyAFFHPEOQPBRULC-YNMRTIPJSA-N
XLogP6.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] [tert-butyl(methyl)phosphanyl]formate
CID 134985043

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate (CID 101239741) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](NC(C)(C)C)[C@@H](NC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate?
The InChIKey is AFFHPEOQPBRULC-YNMRTIPJSA-N. The full InChI is InChI=1S/C32H60N2O4/c1-19(2)23-15-13-21(5)17-25(23)37-29(35)27(33-31(7,8)9)28(34-32(10,11)12)30(36)38-26-18-22(6)14-16-24(26)20(3)4/h19-28,33-34H,13-18H2,1-12H3/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate?
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate has a molecular weight of 536.84 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate is sourced from PubChem (CID 101239741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).