methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C44H50N8O9 — CID 58348657

IUPACmethyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)c4ncoc34)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C44H50N8O9/c1-23(57-3)29(21-36(53)59-5)42(54)51-17-7-9-34(51)40-46-31-16-12-26(20-33(31)49-40)28-14-13-27(38-39(28)61-22-45-38)25-11-15-30-32(19-25)48-41(47-30)35-10-8-18-52(35)43(55)37(24(2)58-4)50-44(56)60-6/h11-16,19-20,22-24,29,34-35,37H,7-10,17-18,21H2,1-6H3,(H,46,49)(H,47,48)(H,50,56)/t23-,24-,29+,34+,35+,37+/m1/s1
InChIKeyGGRBRFLHIYJQMT-FITVGBMQSA-N
MW834.93 g/mol
LogP6.22
Rot. Bonds13

About methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 58348657) has the molecular formula C44H50N8O9 and a molecular weight of 834.93 g/mol. Its IUPAC name is methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate
PubChem CID58348657
Molecular FormulaC44H50N8O9
Molecular Weight834.93 g/mol
Exact Mass834.37
IUPAC Namemethyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)c4ncoc34)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C44H50N8O9/c1-23(57-3)29(21-36(53)59-5)42(54)51-17-7-9-34(51)40-46-31-16-12-26(20-33(31)49-40)28-14-13-27(38-39(28)61-22-45-38)25-11-15-30-32(19-25)48-41(47-30)35-10-8-18-52(35)43(55)37(24(2)58-4)50-44(56)60-6/h11-16,19-20,22-24,29,34-35,37H,7-10,17-18,21H2,1-6H3,(H,46,49)(H,47,48)(H,50,56)/t23-,24-,29+,34+,35+,37+/m1/s1
InChIKeyGGRBRFLHIYJQMT-FITVGBMQSA-N
XLogP6.22
TPSA207.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The IUPAC name of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 58348657) is methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)c4ncoc34)cc2[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The InChIKey is GGRBRFLHIYJQMT-FITVGBMQSA-N. The full InChI is InChI=1S/C44H50N8O9/c1-23(57-3)29(21-36(53)59-5)42(54)51-17-7-9-34(51)40-46-31-16-12-26(20-33(31)49-40)28-14-13-27(38-39(28)61-22-45-38)25-11-15-30-32(19-25)48-41(47-30)35-10-8-18-52(35)43(55)37(24(2)58-4)50-44(56)60-6/h11-16,19-20,22-24,29,34-35,37H,7-10,17-18,21H2,1-6H3,(H,46,49)(H,47,48)(H,50,56)/t23-,24-,29+,34+,35+,37+/m1/s1.
What are the key properties of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 834.93 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 58348657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).