(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H25N5O3S2 — CID 41188293

IUPAC(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H25N5O3S2/c1-16(31-22-25-20(15-27(22)23)17-7-3-2-4-8-17)21(28)24-18-9-11-19(12-10-18)32(29,30)26-13-5-6-14-26/h2-4,7-12,15-16H,5-6,13-14,23H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyNABSXHBIJXMSGI-MRXNPFEDSA-N
MW471.61 g/mol
LogP3.17
Rot. Bonds7

About (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 41188293) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID41188293
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H25N5O3S2/c1-16(31-22-25-20(15-27(22)23)17-7-3-2-4-8-17)21(28)24-18-9-11-19(12-10-18)32(29,30)26-13-5-6-14-26/h2-4,7-12,15-16H,5-6,13-14,23H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyNABSXHBIJXMSGI-MRXNPFEDSA-N
XLogP3.17
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 41188293) is (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is NABSXHBIJXMSGI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-16(31-22-25-20(15-27(22)23)17-7-3-2-4-8-17)21(28)24-18-9-11-19(12-10-18)32(29,30)26-13-5-6-14-26/h2-4,7-12,15-16H,5-6,13-14,23H2,1H3,(H,24,28)/t16-/m1/s1.
What are the key properties of (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 471.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 41188293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).