methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H55N5O7 — CID 158435941

About methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158435941) has the molecular formula C44H55N5O7 and a molecular weight of 765.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158435941
• Molecular Formula: C44H55N5O7
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.41
• IUPAC Name: methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1C1=CC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5COC(C)(C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C44H55N5O7/c1-26(2)38(46-42(52)54-7)40(50)48-21-9-10-36(48)33-20-19-32(22-33)30-15-11-28(12-16-30)29-13-17-31(18-14-29)34-23-35(45-24-34)37-25-56-44(5,6)49(37)41(51)39(27(3)4)47-43(53)55-8/h11-20,24,26-27,36-39H,9-10,21-23,25H2,1-8H3,(H,46,52)(H,47,53)/t36?,37-,38-,39-/m0/s1
• InChIKey: HCFKHGQJLWRYHB-CZOQLUTRSA-N
• XLogP: 6.97
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158435941) is methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=CC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5COC(C)(C)N5C(=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-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HCFKHGQJLWRYHB-CZOQLUTRSA-N. The full InChI is InChI=1S/C44H55N5O7/c1-26(2)38(46-42(52)54-7)40(50)48-21-9-10-36(48)33-20-19-32(22-33)30-15-11-28(12-16-30)29-13-17-31(18-14-29)34-23-35(45-24-34)37-25-56-44(5,6)49(37)41(51)39(27(3)4)47-43(53)55-8/h11-20,24,26-27,36-39H,9-10,21-23,25H2,1-8H3,(H,46,52)(H,47,53)/t36?,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 765.95 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[4-[4-[4-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158435941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).