(2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one

C44H48N10O3S — CID 53258049

IUPAC(2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one
SMILESCC(C)[C@H](Nc1ncco1)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/C44H48N10O3S/c1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t35-,36-,37-,38-/m0/s1
InChIKeyCYSCULWZTAQUJS-ZQWQDMLBSA-N
MW797.00 g/mol
LogP8.82
Rot. Bonds12

About (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one

(2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one (PubChem CID 53258049) has the molecular formula C44H48N10O3S and a molecular weight of 797.00 g/mol. Its IUPAC name is (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one
PubChem CID53258049
Molecular FormulaC44H48N10O3S
Molecular Weight797.00 g/mol
Exact Mass796.36
IUPAC Name(2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one
SMILESCC(C)[C@H](Nc1ncco1)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/C44H48N10O3S/c1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t35-,36-,37-,38-/m0/s1
InChIKeyCYSCULWZTAQUJS-ZQWQDMLBSA-N
XLogP8.82
TPSA160.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one?
The IUPAC name of (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one (CID 53258049) is (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one is CC(C)[C@H](Nc1ncco1)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)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one?
The InChIKey is CYSCULWZTAQUJS-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H48N10O3S/c1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one?
(2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one has a molecular weight of 797.00 g/mol, XLogP of 8.82, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-(1,3-oxazol-2-ylamino)butan-1-one is sourced from PubChem (CID 53258049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).