methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H54N8O8 — CID 70681948

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4-c4ccco4)cc3)cc2)c(-c2ccco2)[nH]1)C(C)C
InChIInChI=1S/C48H54N8O8/c1-27(2)37(53-47(59)61-5)45(57)55-23-7-11-33(55)43-49-39(41(51-43)35-13-9-25-63-35)31-19-15-29(16-20-31)30-17-21-32(22-18-30)40-42(36-14-10-26-64-36)52-44(50-40)34-12-8-24-56(34)46(58)38(28(3)4)54-48(60)62-6/h9-10,13-22,25-28,33-34,37-38H,7-8,11-12,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,37-,38-/m0/s1
InChIKeyMMRZBZJOUOCBES-JOJDORDVSA-N
MW871.01 g/mol
LogP8.74
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70681948) has the molecular formula C48H54N8O8 and a molecular weight of 871.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70681948
Molecular FormulaC48H54N8O8
Molecular Weight871.01 g/mol
Exact Mass870.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4-c4ccco4)cc3)cc2)c(-c2ccco2)[nH]1)C(C)C
InChIInChI=1S/C48H54N8O8/c1-27(2)37(53-47(59)61-5)45(57)55-23-7-11-33(55)43-49-39(41(51-43)35-13-9-25-63-35)31-19-15-29(16-20-31)30-17-21-32(22-18-30)40-42(36-14-10-26-64-36)52-44(50-40)34-12-8-24-56(34)46(58)38(28(3)4)54-48(60)62-6/h9-10,13-22,25-28,33-34,37-38H,7-8,11-12,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,37-,38-/m0/s1
InChIKeyMMRZBZJOUOCBES-JOJDORDVSA-N
XLogP8.74
TPSA200.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70681948) is methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4-c4ccco4)cc3)cc2)c(-c2ccco2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MMRZBZJOUOCBES-JOJDORDVSA-N. The full InChI is InChI=1S/C48H54N8O8/c1-27(2)37(53-47(59)61-5)45(57)55-23-7-11-33(55)43-49-39(41(51-43)35-13-9-25-63-35)31-19-15-29(16-20-31)30-17-21-32(22-18-30)40-42(36-14-10-26-64-36)52-44(50-40)34-12-8-24-56(34)46(58)38(28(3)4)54-48(60)62-6/h9-10,13-22,25-28,33-34,37-38H,7-8,11-12,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.01 g/mol, XLogP of 8.74, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70681948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).