(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide

C28H30N5O2S+ — CID 91223534

IUPAC(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CSc1nc2ccccc2n1C)C(=O)NCc1cncc(-c2ccccc2)c1
InChIInChI=1S/C28H29N5O2S/c1-20-9-8-14-33(20,26(34)19-36-27-31-24-12-6-7-13-25(24)32(27)2)28(35)30-17-21-15-23(18-29-16-21)22-10-4-3-5-11-22/h3-7,10-13,15-16,18,20H,8-9,14,17,19H2,1-2H3/p+1/t20-,33?/m1/s1
InChIKeyFDXMPYWMILCWPV-SMAGUSHISA-O
MW500.65 g/mol
LogP5.16
Rot. Bonds6

About (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide

(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 91223534) has the molecular formula C28H30N5O2S+ and a molecular weight of 500.65 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide
PubChem CID91223534
Molecular FormulaC28H30N5O2S+
Molecular Weight500.65 g/mol
Exact Mass500.21
IUPAC Name(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CSc1nc2ccccc2n1C)C(=O)NCc1cncc(-c2ccccc2)c1
InChIInChI=1S/C28H29N5O2S/c1-20-9-8-14-33(20,26(34)19-36-27-31-24-12-6-7-13-25(24)32(27)2)28(35)30-17-21-15-23(18-29-16-21)22-10-4-3-5-11-22/h3-7,10-13,15-16,18,20H,8-9,14,17,19H2,1-2H3/p+1/t20-,33?/m1/s1
InChIKeyFDXMPYWMILCWPV-SMAGUSHISA-O
XLogP5.16
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide (CID 91223534) is (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CSc1nc2ccccc2n1C)C(=O)NCc1cncc(-c2ccccc2)c1.
What is the InChIKey of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is FDXMPYWMILCWPV-SMAGUSHISA-O. The full InChI is InChI=1S/C28H29N5O2S/c1-20-9-8-14-33(20,26(34)19-36-27-31-24-12-6-7-13-25(24)32(27)2)28(35)30-17-21-15-23(18-29-16-21)22-10-4-3-5-11-22/h3-7,10-13,15-16,18,20H,8-9,14,17,19H2,1-2H3/p+1/t20-,33?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91223534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).