(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide

C30H26N4O3S — CID 15949963

IUPAC(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide
SMILESCn1c(SCC(=O)N2CCC[C@H]2C(=O)NC2=C(c3ccccc3)C(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C30H26N4O3S/c1-33-23-15-8-7-14-22(23)31-30(33)38-18-25(35)34-17-9-16-24(34)29(37)32-27-20-12-5-6-13-21(20)28(36)26(27)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,32,37)/t24-/m0/s1
InChIKeyPDQQICKTIHLZHO-DEOSSOPVSA-N
MW522.63 g/mol
LogP4.54
Rot. Bonds6

About (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide (PubChem CID 15949963) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide
PubChem CID15949963
Molecular FormulaC30H26N4O3S
Molecular Weight522.63 g/mol
Exact Mass522.17
IUPAC Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide
SMILESCn1c(SCC(=O)N2CCC[C@H]2C(=O)NC2=C(c3ccccc3)C(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C30H26N4O3S/c1-33-23-15-8-7-14-22(23)31-30(33)38-18-25(35)34-17-9-16-24(34)29(37)32-27-20-12-5-6-13-21(20)28(36)26(27)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,32,37)/t24-/m0/s1
InChIKeyPDQQICKTIHLZHO-DEOSSOPVSA-N
XLogP4.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 57457633
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 15949784
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
CID 15949234
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 43032851
(2S)-N-[2-(2-methoxy-3-pyridinyl)phenyl]-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxamide
CID 15949606
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide (CID 15949963) is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide is Cn1c(SCC(=O)N2CCC[C@H]2C(=O)NC2=C(c3ccccc3)C(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is PDQQICKTIHLZHO-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26N4O3S/c1-33-23-15-8-7-14-22(23)31-30(33)38-18-25(35)34-17-9-16-24(34)29(37)32-27-20-12-5-6-13-21(20)28(36)26(27)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,32,37)/t24-/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).