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

C30H42N4O7S2 — CID 138455961

IUPAC5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(butyldisulfanyl)-4-[formyl(methyl)amino]pent-3-enyl] pentanedioate
SMILESCCCCSS/C(CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3nonc3c2)CC1)=C(/C)N(C)C=O
InChIInChI=1S/C30H42N4O7S2/c1-5-6-18-42-43-27(21(2)33(3)20-35)16-17-39-28(36)8-7-9-29(37)40-24-13-11-23(12-14-24)34(4)30(38)22-10-15-25-26(19-22)32-41-31-25/h10,15,19-20,23-24H,5-9,11-14,16-18H2,1-4H3/b27-21-
InChIKeyVPAXLGOWSVNUSD-MEFGMAGPSA-N
MW634.82 g/mol
LogP5.75
Rot. Bonds17

About 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

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 (PubChem CID 138455961) has the molecular formula C30H42N4O7S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(butyldisulfanyl)-4-[formyl(methyl)amino]pent-3-enyl] pentanedioate
PubChem CID138455961
Molecular FormulaC30H42N4O7S2
Molecular Weight634.82 g/mol
Exact Mass634.25
IUPAC Name5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(butyldisulfanyl)-4-[formyl(methyl)amino]pent-3-enyl] pentanedioate
SMILESCCCCSS/C(CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3nonc3c2)CC1)=C(/C)N(C)C=O
InChIInChI=1S/C30H42N4O7S2/c1-5-6-18-42-43-27(21(2)33(3)20-35)16-17-39-28(36)8-7-9-29(37)40-24-13-11-23(12-14-24)34(4)30(38)22-10-15-25-26(19-22)32-41-31-25/h10,15,19-20,23-24H,5-9,11-14,16-18H2,1-4H3/b27-21-
InChIKeyVPAXLGOWSVNUSD-MEFGMAGPSA-N
XLogP5.75
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate
CID 158248707
N-ethyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carboxamide
CID 25104170
N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
N-(azetidin-3-yl)-4-butoxy-N-methylbenzamide
CID 66185454
3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide
CID 4959507
N-methyl-N-piperidin-4-yl-3,4-dipropoxybenzamide
CID 119443973
2-amino-1-butyl-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide
CID 59083098
3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119552125
cyclopropyl decanoate
CID 154321154
2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone
CID 122134713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCSS/C(CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3nonc3c2)CC1)=C(/C)N(C)C=O.
What is the InChIKey of 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?
The InChIKey is VPAXLGOWSVNUSD-MEFGMAGPSA-N. The full InChI is InChI=1S/C30H42N4O7S2/c1-5-6-18-42-43-27(21(2)33(3)20-35)16-17-39-28(36)8-7-9-29(37)40-24-13-11-23(12-14-24)34(4)30(38)22-10-15-25-26(19-22)32-41-31-25/h10,15,19-20,23-24H,5-9,11-14,16-18H2,1-4H3/b27-21-.
What are the key properties of 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?
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 has a molecular weight of 634.82 g/mol, XLogP of 5.75, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138455961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).