prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate

C25H35N3O4S — CID 89059019

IUPACprop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
SMILESC=C(C)OC(=O)NCCn1c(=O)n(C(=O)[C@@H]2C[C@H](C)CCC2C(C)C)c2ccc(SC)cc21
InChIInChI=1S/C25H35N3O4S/c1-15(2)19-9-7-17(5)13-20(19)23(29)28-21-10-8-18(33-6)14-22(21)27(25(28)31)12-11-26-24(30)32-16(3)4/h8,10,14-15,17,19-20H,3,7,9,11-13H2,1-2,4-6H3,(H,26,30)/t17-,19?,20-/m1/s1
InChIKeyHBRDGOZHIOLDRS-WWJDGXJASA-N
MW473.64 g/mol
LogP5.13
Rot. Bonds7

About prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate

prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate (PubChem CID 89059019) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
PubChem CID89059019
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Nameprop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
SMILESC=C(C)OC(=O)NCCn1c(=O)n(C(=O)[C@@H]2C[C@H](C)CCC2C(C)C)c2ccc(SC)cc21
InChIInChI=1S/C25H35N3O4S/c1-15(2)19-9-7-17(5)13-20(19)23(29)28-21-10-8-18(33-6)14-22(21)27(25(28)31)12-11-26-24(30)32-16(3)4/h8,10,14-15,17,19-20H,3,7,9,11-13H2,1-2,4-6H3,(H,26,30)/t17-,19?,20-/m1/s1
InChIKeyHBRDGOZHIOLDRS-WWJDGXJASA-N
XLogP5.13
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate (CID 89059019) is prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate is C=C(C)OC(=O)NCCn1c(=O)n(C(=O)[C@@H]2C[C@H](C)CCC2C(C)C)c2ccc(SC)cc21.
What is the InChIKey of prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?
The InChIKey is HBRDGOZHIOLDRS-WWJDGXJASA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-15(2)19-9-7-17(5)13-20(19)23(29)28-21-10-8-18(33-6)14-22(21)27(25(28)31)12-11-26-24(30)32-16(3)4/h8,10,14-15,17,19-20H,3,7,9,11-13H2,1-2,4-6H3,(H,26,30)/t17-,19?,20-/m1/s1.
What are the key properties of prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?
prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate has a molecular weight of 473.64 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[2-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]-6-methylsulfanyl-2-oxobenzimidazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 89059019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).