methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H56N10O7 — CID 58313105

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1CC2(CC(c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C2)C1
InChIInChI=1S/C44H56N10O7/c1-25(2)35(50-42(58)60-6)39(55)53-18-8-9-33(53)37-46-20-31(48-37)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-21-47-38(49-32)34-19-44(22-52(23-44)41(57)45-5)24-54(34)40(56)36(26(3)4)51-43(59)61-7/h10-17,20-21,25-26,33-36H,8-9,18-19,22-24H2,1-7H3,(H,45,57)(H,46,48)(H,47,49)(H,50,58)(H,51,59)/t33-,34?,35-,36-/m0/s1
InChIKeyWKAFMWGZGBCGNK-PRABGMNFSA-N
MW837.00 g/mol
LogP5.47
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313105) has the molecular formula C44H56N10O7 and a molecular weight of 837.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-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-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58313105
Molecular FormulaC44H56N10O7
Molecular Weight837.00 g/mol
Exact Mass836.43
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1CC2(CC(c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C2)C1
InChIInChI=1S/C44H56N10O7/c1-25(2)35(50-42(58)60-6)39(55)53-18-8-9-33(53)37-46-20-31(48-37)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-21-47-38(49-32)34-19-44(22-52(23-44)41(57)45-5)24-54(34)40(56)36(26(3)4)51-43(59)61-7/h10-17,20-21,25-26,33-36H,8-9,18-19,22-24H2,1-7H3,(H,45,57)(H,46,48)(H,47,49)(H,50,58)(H,51,59)/t33-,34?,35-,36-/m0/s1
InChIKeyWKAFMWGZGBCGNK-PRABGMNFSA-N
XLogP5.47
TPSA206.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-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-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-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-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313105) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-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-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-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-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1CC2(CC(c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C2)C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WKAFMWGZGBCGNK-PRABGMNFSA-N. The full InChI is InChI=1S/C44H56N10O7/c1-25(2)35(50-42(58)60-6)39(55)53-18-8-9-33(53)37-46-20-31(48-37)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-21-47-38(49-32)34-19-44(22-52(23-44)41(57)45-5)24-54(34)40(56)36(26(3)4)51-43(59)61-7/h10-17,20-21,25-26,33-36H,8-9,18-19,22-24H2,1-7H3,(H,45,57)(H,46,48)(H,47,49)(H,50,58)(H,51,59)/t33-,34?,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 837.00 g/mol, XLogP of 5.47, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-(methylcarbamoyl)-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).