(2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid

C44H62F2N4O8S — CID 159742930

About (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid

(2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid (PubChem CID 159742930) has the molecular formula C44H62F2N4O8S and a molecular weight of 845.06 g/mol. Its IUPAC name is (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid
• PubChem CID: 159742930
• Molecular Formula: C44H62F2N4O8S
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.43
• IUPAC Name: (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCN)C(=O)O
• InChI: InChI=1S/C44H62F2N4O8S/c1-44(2,3)42(40-24-34(38-25-36(45)9-10-39(38)46)29-49(40)27-32-7-5-4-6-8-32)50(28-33-11-14-48-26-33)41(52)31-59-30-35(43(53)54)23-37(51)12-15-55-17-19-57-21-22-58-20-18-56-16-13-47/h4-10,24-25,29,33,35,42,48H,11-23,26-28,30-31,47H2,1-3H3,(H,53,54)/t33?,35-,42-/m0/s1
• InChIKey: NCRKTISGQCJTCH-MBZOHCJBSA-N
• XLogP: 5.82
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

The IUPAC name of (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid (CID 159742930) is (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid.

What is the SMILES notation for (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

The canonical SMILES for (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCN)C(=O)O.

What is the InChIKey of (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

The InChIKey is NCRKTISGQCJTCH-MBZOHCJBSA-N. The full InChI is InChI=1S/C44H62F2N4O8S/c1-44(2,3)42(40-24-34(38-25-36(45)9-10-39(38)46)29-49(40)27-32-7-5-4-6-8-32)50(28-33-11-14-48-26-33)41(52)31-59-30-35(43(53)54)23-37(51)12-15-55-17-19-57-21-22-58-20-18-56-16-13-47/h4-10,24-25,29,33,35,42,48H,11-23,26-28,30-31,47H2,1-3H3,(H,53,54)/t33?,35-,42-/m0/s1.

What are the key properties of (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

(2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid has a molecular weight of 845.06 g/mol, XLogP of 5.82, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid is sourced from PubChem (CID 159742930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).