trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid

C28H35N3O4S — CID 172617707

IUPACtrans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid
SMILESCc1nc2cc(SN(C)c3ccc([C@@H]4C[C@H](OCC5CCOC5)CCC4C(=O)O)cc3)ccc2n1C
InChIInChI=1S/C28H35N3O4S/c1-18-29-26-15-23(9-11-27(26)30(18)2)36-31(3)21-6-4-20(5-7-21)25-14-22(8-10-24(25)28(32)33)35-17-19-12-13-34-16-19/h4-7,9,11,15,19,22,24-25H,8,10,12-14,16-17H2,1-3H3,(H,32,33)/t19?,22-,24?,25+/m1/s1
InChIKeyULSBQNUFDJOJDD-MZVJCYCMSA-N
MW509.67 g/mol
LogP5.42
Rot. Bonds8

About trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid

trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid (PubChem CID 172617707) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid
PubChem CID172617707
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Nametrans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid
SMILESCc1nc2cc(SN(C)c3ccc([C@@H]4C[C@H](OCC5CCOC5)CCC4C(=O)O)cc3)ccc2n1C
InChIInChI=1S/C28H35N3O4S/c1-18-29-26-15-23(9-11-27(26)30(18)2)36-31(3)21-6-4-20(5-7-21)25-14-22(8-10-24(25)28(32)33)35-17-19-12-13-34-16-19/h4-7,9,11,15,19,22,24-25H,8,10,12-14,16-17H2,1-3H3,(H,32,33)/t19?,22-,24?,25+/m1/s1
InChIKeyULSBQNUFDJOJDD-MZVJCYCMSA-N
XLogP5.42
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid (CID 172617707) is trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid is Cc1nc2cc(SN(C)c3ccc([C@@H]4C[C@H](OCC5CCOC5)CCC4C(=O)O)cc3)ccc2n1C.
What is the InChIKey of trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is ULSBQNUFDJOJDD-MZVJCYCMSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-18-29-26-15-23(9-11-27(26)30(18)2)36-31(3)21-6-4-20(5-7-21)25-14-22(8-10-24(25)28(32)33)35-17-19-12-13-34-16-19/h4-7,9,11,15,19,22,24-25H,8,10,12-14,16-17H2,1-3H3,(H,32,33)/t19?,22-,24?,25+/m1/s1.
What are the key properties of trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid?
trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 509.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(oxolan-3-ylmethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172617707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).