(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C44H49N11O2S — CID 53258159

IUPAC(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](Nc1ncc[nH]1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccs6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C44H49N11O2S/c1-25(2)37(52-43-45-15-16-46-43)41(56)54-18-5-7-35(54)39-48-24-34(51-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)50-40(49-32)36-8-6-19-55(36)42(57)38(26(3)4)53-44-47-17-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52)/t35-,36-,37-,38-/m0/s1
InChIKeyANQNUSQWYIWZME-ZQWQDMLBSA-N
MW796.02 g/mol
LogP8.55
Rot. Bonds12

About (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 53258159) has the molecular formula C44H49N11O2S and a molecular weight of 796.02 g/mol. Its IUPAC name is (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID53258159
Molecular FormulaC44H49N11O2S
Molecular Weight796.02 g/mol
Exact Mass795.38
IUPAC Name(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](Nc1ncc[nH]1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccs6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C44H49N11O2S/c1-25(2)37(52-43-45-15-16-46-43)41(56)54-18-5-7-35(54)39-48-24-34(51-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)50-40(49-32)36-8-6-19-55(36)42(57)38(26(3)4)53-44-47-17-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52)/t35-,36-,37-,38-/m0/s1
InChIKeyANQNUSQWYIWZME-ZQWQDMLBSA-N
XLogP8.55
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.02
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 53258159) is (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](Nc1ncc[nH]1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccs6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.
What is the InChIKey of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is ANQNUSQWYIWZME-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H49N11O2S/c1-25(2)37(52-43-45-15-16-46-43)41(56)54-18-5-7-35(54)39-48-24-34(51-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)50-40(49-32)36-8-6-19-55(36)42(57)38(26(3)4)53-44-47-17-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52)/t35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 796.02 g/mol, XLogP of 8.55, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 53258159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).