methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H58N10O8 — CID 66620310

About methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620310) has the molecular formula C39H58N10O8 and a molecular weight of 794.95 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66620310
• Molecular Formula: C39H58N10O8
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.44
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]2)CC3)[nH]1)C(C)C
• InChI: InChI=1S/C39H58N10O8/c1-23(2)29(44-37(54)56-5)35(52)48-15-7-9-27(48)31-40-21-25(42-31)33(50)46-17-11-39(12-18-46)13-19-47(20-14-39)34(51)26-22-41-32(43-26)28-10-8-16-49(28)36(53)30(24(3)4)45-38(55)57-6/h21-24,27-30H,7-20H2,1-6H3,(H,40,42)(H,41,43)(H,44,54)(H,45,55)
• InChIKey: HPTYAVIEFGEVBU-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 215.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620310) is methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]2)CC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HPTYAVIEFGEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N10O8/c1-23(2)29(44-37(54)56-5)35(52)48-15-7-9-27(48)31-40-21-25(42-31)33(50)46-17-11-39(12-18-46)13-19-47(20-14-39)34(51)26-22-41-32(43-26)28-10-8-16-49(28)36(53)30(24(3)4)45-38(55)57-6/h21-24,27-30H,7-20H2,1-6H3,(H,40,42)(H,41,43)(H,44,54)(H,45,55).

What are the key properties of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 794.95 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).