methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H59N5O9 — CID 58313140

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313140) has the molecular formula C46H59N5O9 and a molecular weight of 826.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58313140
• Molecular Formula: C46H59N5O9
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CCC(=O)C4CCC5(CCOCC5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C46H59N5O9/c1-28(2)40(48-44(56)58-5)42(54)50-23-7-8-36(50)35-26-34(27-47-35)32-11-9-30(10-12-32)31-13-15-33(16-14-31)38(52)17-18-39(53)37-19-20-46(21-24-60-25-22-46)51(37)43(55)41(29(3)4)49-45(57)59-6/h9-16,27-29,36-37,40-41H,7-8,17-26H2,1-6H3,(H,48,56)(H,49,57)/t36-,37?,40-,41-/m0/s1
• InChIKey: WLECJSQRUVXUAZ-USOXYGONSA-N
• XLogP: 6.36
• TPSA: 173.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313140) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CCC(=O)C4CCC5(CCOCC5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WLECJSQRUVXUAZ-USOXYGONSA-N. The full InChI is InChI=1S/C46H59N5O9/c1-28(2)40(48-44(56)58-5)42(54)50-23-7-8-36(50)35-26-34(27-47-35)32-11-9-30(10-12-32)31-13-15-33(16-14-31)38(52)17-18-39(53)37-19-20-46(21-24-60-25-22-46)51(37)43(55)41(29(3)4)49-45(57)59-6/h9-16,27-29,36-37,40-41H,7-8,17-26H2,1-6H3,(H,48,56)(H,49,57)/t36-,37?,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 826.00 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).