methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H53N7O8S — CID 59610448

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610448) has the molecular formula C42H53N7O8S and a molecular weight of 815.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59610448
• Molecular Formula: C42H53N7O8S
• Molecular Weight: 815.99 g/mol
• Exact Mass: 815.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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(C4=CN=C([C@@H]5CN(S(C)(=O)=O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C42H53N7O8S/c1-25(2)37(45-41(52)56-5)39(50)48-18-8-9-35(48)33-19-31(21-43-33)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-20-34(44-22-32)36-23-47(58(7,54)55)24-49(36)40(51)38(26(3)4)46-42(53)57-6/h10-17,21-22,25-26,35-38H,8-9,18-20,23-24H2,1-7H3,(H,45,52)(H,46,53)/t35-,36-,37-,38-/m0/s1
• InChIKey: OUNOSLPOQLPBBH-ZQWQDMLBSA-N
• XLogP: 4.91
• TPSA: 179.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.99
LogP ≤ 5	4.91
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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610448) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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(C4=CN=C([C@@H]5CN(S(C)(=O)=O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OUNOSLPOQLPBBH-ZQWQDMLBSA-N. The full InChI is InChI=1S/C42H53N7O8S/c1-25(2)37(45-41(52)56-5)39(50)48-18-8-9-35(48)33-19-31(21-43-33)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-20-34(44-22-32)36-23-47(58(7,54)55)24-49(36)40(51)38(26(3)4)46-42(53)57-6/h10-17,21-22,25-26,35-38H,8-9,18-20,23-24H2,1-7H3,(H,45,52)(H,46,53)/t35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 815.99 g/mol, XLogP of 4.91, 12 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-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).