5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate

C31H44N4O6S2 — CID 159184159

IUPAC5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate
SMILESC/C(=C(\CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3c(c2)=NCN=3)CC1)SSCC(C)C)N(C)C=O
InChIInChI=1S/C31H44N4O6S2/c1-21(2)18-42-43-28(22(3)34(4)20-36)15-16-40-29(37)7-6-8-30(38)41-25-12-10-24(11-13-25)35(5)31(39)23-9-14-26-27(17-23)33-19-32-26/h9,14,17,20-21,24-25H,6-8,10-13,15-16,18-19H2,1-5H3/b28-22-
InChIKeyPSWOEZHCRRFFCW-SLMZUGIISA-N
MW632.85 g/mol
LogP4.28
Rot. Bonds16

About 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate

5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate (PubChem CID 159184159) has the molecular formula C31H44N4O6S2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate
PubChem CID159184159
Molecular FormulaC31H44N4O6S2
Molecular Weight632.85 g/mol
Exact Mass632.27
IUPAC Name5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate
SMILESC/C(=C(\CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3c(c2)=NCN=3)CC1)SSCC(C)C)N(C)C=O
InChIInChI=1S/C31H44N4O6S2/c1-21(2)18-42-43-28(22(3)34(4)20-36)15-16-40-29(37)7-6-8-30(38)41-25-12-10-24(11-13-25)35(5)31(39)23-9-14-26-27(17-23)33-19-32-26/h9,14,17,20-21,24-25H,6-8,10-13,15-16,18-19H2,1-5H3/b28-22-
InChIKeyPSWOEZHCRRFFCW-SLMZUGIISA-N
XLogP4.28
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate?
The IUPAC name of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate (CID 159184159) is 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate.
What is the SMILES notation for 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate?
The canonical SMILES for 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate is C/C(=C(\CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3c(c2)=NCN=3)CC1)SSCC(C)C)N(C)C=O.
What is the InChIKey of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate?
The InChIKey is PSWOEZHCRRFFCW-SLMZUGIISA-N. The full InChI is InChI=1S/C31H44N4O6S2/c1-21(2)18-42-43-28(22(3)34(4)20-36)15-16-40-29(37)7-6-8-30(38)41-25-12-10-24(11-13-25)35(5)31(39)23-9-14-26-27(17-23)33-19-32-26/h9,14,17,20-21,24-25H,6-8,10-13,15-16,18-19H2,1-5H3/b28-22-.
What are the key properties of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate?
5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate has a molecular weight of 632.85 g/mol, XLogP of 4.28, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate is sourced from PubChem (CID 159184159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).