methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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

C41H50N4O7 — CID 58313056

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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-acetyl-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 58313056) has the molecular formula C41H50N4O7 and a molecular weight of 710.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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-acetyl-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: 58313056
• Molecular Formula: C41H50N4O7
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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(C)=O)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C41H50N4O7/c1-26(2)38(43-40(50)51-4)39(49)44-21-5-6-34(44)33-24-32(25-42-33)30-9-7-28(8-10-30)29-11-13-31(14-12-29)36(47)15-16-37(48)35-17-18-41(45(35)27(3)46)19-22-52-23-20-41/h7-14,25-26,34-35,38H,5-6,15-24H2,1-4H3,(H,43,50)/t34-,35?,38-/m0/s1
• InChIKey: JNVFFMARBWFXAN-FLDVNGSZSA-N
• XLogP: 6.00
• TPSA: 134.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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-acetyl-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 58313056) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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-acetyl-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-acetyl-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(C)=O)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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 JNVFFMARBWFXAN-FLDVNGSZSA-N. The full InChI is InChI=1S/C41H50N4O7/c1-26(2)38(43-40(50)51-4)39(49)44-21-5-6-34(44)33-24-32(25-42-33)30-9-7-28(8-10-30)29-11-13-31(14-12-29)36(47)15-16-37(48)35-17-18-41(45(35)27(3)46)19-22-52-23-20-41/h7-14,25-26,34-35,38H,5-6,15-24H2,1-4H3,(H,43,50)/t34-,35?,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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-acetyl-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 710.87 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-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 58313056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).