(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide

C25H26N5O3S+ — CID 87676816

IUPAC(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide
SMILESCn1c(SCC(=O)[N+]2(Cc3cc(-c4ccccc4)no3)CCC[C@H]2C(N)=O)nc2ccccc21
InChIInChI=1S/C25H25N5O3S/c1-29-21-11-6-5-10-19(21)27-25(29)34-16-23(31)30(13-7-12-22(30)24(26)32)15-18-14-20(28-33-18)17-8-3-2-4-9-17/h2-6,8-11,14,22H,7,12-13,15-16H2,1H3,(H-,26,32)/p+1/t22-,30?/m0/s1
InChIKeyWLUYNCYBCWSVNS-VUUJKMBOSA-O
MW476.58 g/mol
LogP3.51
Rot. Bonds7

About (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87676816) has the molecular formula C25H26N5O3S+ and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID87676816
Molecular FormulaC25H26N5O3S+
Molecular Weight476.58 g/mol
Exact Mass476.18
IUPAC Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide
SMILESCn1c(SCC(=O)[N+]2(Cc3cc(-c4ccccc4)no3)CCC[C@H]2C(N)=O)nc2ccccc21
InChIInChI=1S/C25H25N5O3S/c1-29-21-11-6-5-10-19(21)27-25(29)34-16-23(31)30(13-7-12-22(30)24(26)32)15-18-14-20(28-33-18)17-8-3-2-4-9-17/h2-6,8-11,14,22H,7,12-13,15-16H2,1H3,(H-,26,32)/p+1/t22-,30?/m0/s1
InChIKeyWLUYNCYBCWSVNS-VUUJKMBOSA-O
XLogP3.51
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide (CID 87676816) is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide is Cn1c(SCC(=O)[N+]2(Cc3cc(-c4ccccc4)no3)CCC[C@H]2C(N)=O)nc2ccccc21.
What is the InChIKey of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is WLUYNCYBCWSVNS-VUUJKMBOSA-O. The full InChI is InChI=1S/C25H25N5O3S/c1-29-21-11-6-5-10-19(21)27-25(29)34-16-23(31)30(13-7-12-22(30)24(26)32)15-18-14-20(28-33-18)17-8-3-2-4-9-17/h2-6,8-11,14,22H,7,12-13,15-16H2,1H3,(H-,26,32)/p+1/t22-,30?/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87676816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).