methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H48N8O8 — CID 58449859

IUPACmethyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c4c3)cc2)[nH]1)[C@@H](C)OC
InChIInChI=1S/C38H48N8O8/c1-21(51-3)31(43-37(49)53-5)35(47)45-17-7-9-29(45)33-39-20-28(42-33)24-13-11-23(12-14-24)25-15-16-26-27(19-25)41-34(40-26)30-10-8-18-46(30)36(48)32(22(2)52-4)44-38(50)54-6/h11-16,19-22,29-32H,7-10,17-18H2,1-6H3,(H,39,42)(H,40,41)(H,43,49)(H,44,50)/t21-,22-,29+,30+,31+,32+/m1/s1
InChIKeyPEOWHPQZIHJCOF-HJANNDIRSA-N
MW744.85 g/mol
LogP4.47
Rot. Bonds12

About methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58449859) has the molecular formula C38H48N8O8 and a molecular weight of 744.85 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58449859
Molecular FormulaC38H48N8O8
Molecular Weight744.85 g/mol
Exact Mass744.36
IUPAC Namemethyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c4c3)cc2)[nH]1)[C@@H](C)OC
InChIInChI=1S/C38H48N8O8/c1-21(51-3)31(43-37(49)53-5)35(47)45-17-7-9-29(45)33-39-20-28(42-33)24-13-11-23(12-14-24)25-15-16-26-27(19-25)41-34(40-26)30-10-8-18-46(30)36(48)32(22(2)52-4)44-38(50)54-6/h11-16,19-22,29-32H,7-10,17-18H2,1-6H3,(H,39,42)(H,40,41)(H,43,49)(H,44,50)/t21-,22-,29+,30+,31+,32+/m1/s1
InChIKeyPEOWHPQZIHJCOF-HJANNDIRSA-N
XLogP4.47
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.85
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58449859) is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c4c3)cc2)[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is PEOWHPQZIHJCOF-HJANNDIRSA-N. The full InChI is InChI=1S/C38H48N8O8/c1-21(51-3)31(43-37(49)53-5)35(47)45-17-7-9-29(45)33-39-20-28(42-33)24-13-11-23(12-14-24)25-15-16-26-27(19-25)41-34(40-26)30-10-8-18-46(30)36(48)32(22(2)52-4)44-38(50)54-6/h11-16,19-22,29-32H,7-10,17-18H2,1-6H3,(H,39,42)(H,40,41)(H,43,49)(H,44,50)/t21-,22-,29+,30+,31+,32+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 744.85 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).