methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

C35H44N4O8S — CID 68500223

About methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (PubChem CID 68500223) has the molecular formula C35H44N4O8S and a molecular weight of 680.82 g/mol. Its IUPAC name is methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
• PubChem CID: 68500223
• Molecular Formula: C35H44N4O8S
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.29
• IUPAC Name: methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
• SMILES: CCOc1cc(C(Nc2cccc(C(N)=O)c2)C(=O)N2CCCC2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C
• InChI: InChI=1S/C35H44N4O8S/c1-7-46-30-19-23(13-15-29(30)47-21(2)3)32(37-25-11-8-10-24(18-25)33(36)40)34(41)39-17-9-12-28(39)27-20-26(38-35(42)45-6)14-16-31(27)48(43,44)22(4)5/h8,10-11,13-16,18-22,28,32,37H,7,9,12,17H2,1-6H3,(H2,36,40)(H,38,42)
• InChIKey: QXFFGKCNAXROLB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 166.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 68500223) is methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is CCOc1cc(C(Nc2cccc(C(N)=O)c2)C(=O)N2CCCC2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C.

What is the InChIKey of methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

The InChIKey is QXFFGKCNAXROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O8S/c1-7-46-30-19-23(13-15-29(30)47-21(2)3)32(37-25-11-8-10-24(18-25)33(36)40)34(41)39-17-9-12-28(39)27-20-26(38-35(42)45-6)14-16-31(27)48(43,44)22(4)5/h8,10-11,13-16,18-22,28,32,37H,7,9,12,17H2,1-6H3,(H2,36,40)(H,38,42).

What are the key properties of methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate has a molecular weight of 680.82 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 68500223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).