methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H46N6O6S — CID 46872962

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 46872962) has the molecular formula C39H46N6O6S and a molecular weight of 726.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46872962
• Molecular Formula: C39H46N6O6S
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.32
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C39H46N6O6S/c1-39(2,3)34(43-38(48)51-4)37(47)45-19-5-6-33(45)35-40-24-32(42-35)29-13-9-27(10-14-29)28-11-15-30(16-12-28)36(46)41-31-17-7-26(8-18-31)25-44-20-22-52(49,50)23-21-44/h7-18,24,33-34H,5-6,19-23,25H2,1-4H3,(H,40,42)(H,41,46)(H,43,48)/t33-,34+/m0/s1
• InChIKey: DAPUILVTUGUTAA-SZAHLOSFSA-N
• XLogP: 5.66
• TPSA: 153.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 46872962) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DAPUILVTUGUTAA-SZAHLOSFSA-N. The full InChI is InChI=1S/C39H46N6O6S/c1-39(2,3)34(43-38(48)51-4)37(47)45-19-5-6-33(45)35-40-24-32(42-35)29-13-9-27(10-14-29)28-11-15-30(16-12-28)36(46)41-31-17-7-26(8-18-31)25-44-20-22-52(49,50)23-21-44/h7-18,24,33-34H,5-6,19-23,25H2,1-4H3,(H,40,42)(H,41,46)(H,43,48)/t33-,34+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 726.90 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46872962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).