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

C30H42N4O6S2 — CID 158248707

IUPAC5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate
SMILESCCSS/C(CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3c(c2)=NCN=3)CC1)=C(/C)N(C=O)CC
InChIInChI=1S/C30H42N4O6S2/c1-5-34(20-35)21(3)27(42-41-6-2)16-17-39-28(36)8-7-9-29(37)40-24-13-11-23(12-14-24)33(4)30(38)22-10-15-25-26(18-22)32-19-31-25/h10,15,18,20,23-24H,5-9,11-14,16-17,19H2,1-4H3/b27-21-
InChIKeyIQKQRFVTRNNLSA-MEFGMAGPSA-N
MW618.82 g/mol
LogP4.04
Rot. Bonds16

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

5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate (PubChem CID 158248707) has the molecular formula C30H42N4O6S2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate
PubChem CID158248707
Molecular FormulaC30H42N4O6S2
Molecular Weight618.82 g/mol
Exact Mass618.25
IUPAC Name5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate
SMILESCCSS/C(CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3c(c2)=NCN=3)CC1)=C(/C)N(C=O)CC
InChIInChI=1S/C30H42N4O6S2/c1-5-34(20-35)21(3)27(42-41-6-2)16-17-39-28(36)8-7-9-29(37)40-24-13-11-23(12-14-24)33(4)30(38)22-10-15-25-26(18-22)32-19-31-25/h10,15,18,20,23-24H,5-9,11-14,16-17,19H2,1-4H3/b27-21-
InChIKeyIQKQRFVTRNNLSA-MEFGMAGPSA-N
XLogP4.04
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.82
LogP ≤ 54.04
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'}

Analyze 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(butyldisulfanyl)-4-[formyl(methyl)amino]pent-3-enyl] pentanedioate
CID 138455961
5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(1-phenylethyldisulfanyl)pent-3-enyl] pentanedioate
CID 138455970
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate
CID 145382776
4-acetyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
CID 22568006
N-(azetidin-3-yl)-4-butoxy-N-methylbenzamide
CID 66185454
N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
4-(ethylsulfanylmethyl)-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442569
N-(4-aminocyclohexyl)-3,4-difluoro-N-methylbenzamide
CID 79121547
3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119552125
N-methyl-N-piperidin-4-yl-3,4-dipropoxybenzamide
CID 119443973
CID 102302475
CID 102302475

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate?
The IUPAC name of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate (CID 158248707) is 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate.
What is the SMILES notation for 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate?
The canonical SMILES for 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate is CCSS/C(CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3c(c2)=NCN=3)CC1)=C(/C)N(C=O)CC.
What is the InChIKey of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate?
The InChIKey is IQKQRFVTRNNLSA-MEFGMAGPSA-N. The full InChI is InChI=1S/C30H42N4O6S2/c1-5-34(20-35)21(3)27(42-41-6-2)16-17-39-28(36)8-7-9-29(37)40-24-13-11-23(12-14-24)33(4)30(38)22-10-15-25-26(18-22)32-19-31-25/h10,15,18,20,23-24H,5-9,11-14,16-17,19H2,1-4H3/b27-21-.
What are the key properties of 5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate?
5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate has a molecular weight of 618.82 g/mol, XLogP of 4.04, 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)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate is sourced from PubChem (CID 158248707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).