(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid

C30H36N4O5S — CID 68989197

IUPAC(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2CSc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H36N4O5S/c1-39-20-30(38)15-9-8-14-25(30)34-21-31-26(27(34)22-10-4-2-5-11-22)28(35)33-17-16-32(29(36)37)18-23(33)19-40-24-12-6-3-7-13-24/h2-7,10-13,21,23,25,38H,8-9,14-20H2,1H3,(H,36,37)/t23-,25+,30+/m0/s1
InChIKeyCKYBAXXZQVGOJW-LOLKONATSA-N
MW564.71 g/mol
LogP4.64
Rot. Bonds8

About (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid

(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid (PubChem CID 68989197) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid
PubChem CID68989197
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC Name(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2CSc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H36N4O5S/c1-39-20-30(38)15-9-8-14-25(30)34-21-31-26(27(34)22-10-4-2-5-11-22)28(35)33-17-16-32(29(36)37)18-23(33)19-40-24-12-6-3-7-13-24/h2-7,10-13,21,23,25,38H,8-9,14-20H2,1H3,(H,36,37)/t23-,25+,30+/m0/s1
InChIKeyCKYBAXXZQVGOJW-LOLKONATSA-N
XLogP4.64
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid (CID 68989197) is (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2CSc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid?
The InChIKey is CKYBAXXZQVGOJW-LOLKONATSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-39-20-30(38)15-9-8-14-25(30)34-21-31-26(27(34)22-10-4-2-5-11-22)28(35)33-17-16-32(29(36)37)18-23(33)19-40-24-12-6-3-7-13-24/h2-7,10-13,21,23,25,38H,8-9,14-20H2,1H3,(H,36,37)/t23-,25+,30+/m0/s1.
What are the key properties of (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid?
(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid has a molecular weight of 564.71 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68989197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).