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

C34H42N4O7S2 — CID 138455970

IUPAC5-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
SMILESC/C(=C(\CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3nonc3c2)CC1)SSC(C)c1ccccc1)N(C)C=O
InChIInChI=1S/C34H42N4O7S2/c1-23(37(3)22-39)31(47-46-24(2)25-9-6-5-7-10-25)19-20-43-32(40)11-8-12-33(41)44-28-16-14-27(15-17-28)38(4)34(42)26-13-18-29-30(21-26)36-45-35-29/h5-7,9-10,13,18,21-22,24,27-28H,8,11-12,14-17,19-20H2,1-4H3/b31-23-
InChIKeyZQQBDXDVKGIZSZ-SXBRIOAWSA-N
MW682.87 g/mol
LogP6.72
Rot. Bonds16

About 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

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 (PubChem CID 138455970) has the molecular formula C34H42N4O7S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID138455970
Molecular FormulaC34H42N4O7S2
Molecular Weight682.87 g/mol
Exact Mass682.25
IUPAC Name5-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
SMILESC/C(=C(\CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3nonc3c2)CC1)SSC(C)c1ccccc1)N(C)C=O
InChIInChI=1S/C34H42N4O7S2/c1-23(37(3)22-39)31(47-46-24(2)25-9-6-5-7-10-25)19-20-43-32(40)11-8-12-33(41)44-28-16-14-27(15-17-28)38(4)34(42)26-13-18-29-30(21-26)36-45-35-29/h5-7,9-10,13,18,21-22,24,27-28H,8,11-12,14-17,19-20H2,1-4H3/b31-23-
InChIKeyZQQBDXDVKGIZSZ-SXBRIOAWSA-N
XLogP6.72
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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-[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-[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-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
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103066
N-(4-hydroxy-4-methylcyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103069
2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid
CID 91125463
N-(3-hydroxycyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 67387541
N-(2-hydroxyoxan-4-yl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25102949
N-ethyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carboxamide
CID 25104170
N-(2-methylpropyl)-N-propan-2-yl-2,1,3-benzoxadiazole-5-carboxamide
CID 23588517
(2R,3S)-3-amino-N-(4-methoxycyclohexyl)-N,2-dimethyl-3-phenylpropanamide
CID 124741664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C(\CCOC(=O)CCCC(=O)OC1CCC(N(C)C(=O)c2ccc3nonc3c2)CC1)SSC(C)c1ccccc1)N(C)C=O.
What is the InChIKey of 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?
The InChIKey is ZQQBDXDVKGIZSZ-SXBRIOAWSA-N. The full InChI is InChI=1S/C34H42N4O7S2/c1-23(37(3)22-39)31(47-46-24(2)25-9-6-5-7-10-25)19-20-43-32(40)11-8-12-33(41)44-28-16-14-27(15-17-28)38(4)34(42)26-13-18-29-30(21-26)36-45-35-29/h5-7,9-10,13,18,21-22,24,27-28H,8,11-12,14-17,19-20H2,1-4H3/b31-23-.
What are the key properties of 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?
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 has a molecular weight of 682.87 g/mol, XLogP of 6.72, 16 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)-4-[formyl(methyl)amino]-3-(1-phenylethyldisulfanyl)pent-3-enyl] pentanedioate is sourced from PubChem (CID 138455970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).