(4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide

C61H81N7O13 — CID 130395143

About (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide

(4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 130395143) has the molecular formula C61H81N7O13 and a molecular weight of 1120.35 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 130395143
• Molecular Formula: C61H81N7O13
• Molecular Weight: 1120.35 g/mol
• Exact Mass: 1119.59
• IUPAC Name: (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)NC(CC)C(=O)N4CCCC4C(=O)NC(CCc4ccc(O)cc4)C(=O)NC(CC)C(=O)N4C[C@H](C)CC4C(=O)NC(OC(CO)CO)[C@@H](C)O)cc3)cc2)cc1
• InChI: InChI=1S/C61H81N7O13/c1-6-9-10-32-80-47-28-24-44(25-29-47)42-18-16-41(17-19-42)43-20-22-45(23-21-43)55(74)62-34-54(73)63-49(7-2)60(78)67-31-11-12-52(67)57(76)65-51(30-15-40-13-26-46(72)27-14-40)56(75)64-50(8-3)61(79)68-35-38(4)33-53(68)58(77)66-59(39(5)71)81-48(36-69)37-70/h13-14,16-29,38-39,48-53,59,69-72H,6-12,15,30-37H2,1-5H3,(H,62,74)(H,63,73)(H,64,75)(H,65,76)(H,66,77)/t38-,39-,49?,50?,51?,52?,53?,59?/m1/s1
• InChIKey: YWZFDOARSRRUEY-UYLDMOQASA-N
• XLogP: 4.35
• TPSA: 285.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.35
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide (CID 130395143) is (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)NC(CC)C(=O)N4CCCC4C(=O)NC(CCc4ccc(O)cc4)C(=O)NC(CC)C(=O)N4C[C@H](C)CC4C(=O)NC(OC(CO)CO)[C@@H](C)O)cc3)cc2)cc1.

What is the InChIKey of (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is YWZFDOARSRRUEY-UYLDMOQASA-N. The full InChI is InChI=1S/C61H81N7O13/c1-6-9-10-32-80-47-28-24-44(25-29-47)42-18-16-41(17-19-42)43-20-22-45(23-21-43)55(74)62-34-54(73)63-49(7-2)60(78)67-31-11-12-52(67)57(76)65-51(30-15-40-13-26-46(72)27-14-40)56(75)64-50(8-3)61(79)68-35-38(4)33-53(68)58(77)66-59(39(5)71)81-48(36-69)37-70/h13-14,16-29,38-39,48-53,59,69-72H,6-12,15,30-37H2,1-5H3,(H,62,74)(H,63,73)(H,64,75)(H,65,76)(H,66,77)/t38-,39-,49?,50?,51?,52?,53?,59?/m1/s1.

What are the key properties of (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

(4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 1120.35 g/mol, XLogP of 4.35, 29 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1-[2-[[4-(4-hydroxyphenyl)-2-[[1-[2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 130395143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).