(4R)-N-[(2R)-1-(2-aminoethoxy)-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

C60H80N8O11 — CID 130395139

About (4R)-N-[(2R)-1-(2-aminoethoxy)-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-(2-aminoethoxy)-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 130395139) has the molecular formula C60H80N8O11 and a molecular weight of 1089.34 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-(2-aminoethoxy)-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-(2-aminoethoxy)-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: 130395139
• Molecular Formula: C60H80N8O11
• Molecular Weight: 1089.34 g/mol
• Exact Mass: 1088.59
• IUPAC Name: (4R)-N-[(2R)-1-(2-aminoethoxy)-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(OCCN)[C@@H](C)O)cc3)cc2)cc1
• InChI: InChI=1S/C60H80N8O11/c1-6-9-10-33-78-47-28-24-44(25-29-47)42-18-16-41(17-19-42)43-20-22-45(23-21-43)54(72)62-36-53(71)63-48(7-2)59(76)67-32-11-12-51(67)56(74)65-50(30-15-40-13-26-46(70)27-14-40)55(73)64-49(8-3)60(77)68-37-38(4)35-52(68)57(75)66-58(39(5)69)79-34-31-61/h13-14,16-29,38-39,48-52,58,69-70H,6-12,15,30-37,61H2,1-5H3,(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,75)/t38-,39-,48?,49?,50?,51?,52?,58?/m1/s1
• InChIKey: ISCUCOKRPHHWJI-UIIINZGBSA-N
• XLogP: 4.96
• TPSA: 271.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.34
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-(2-aminoethoxy)-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-(2-aminoethoxy)-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 130395139) is (4R)-N-[(2R)-1-(2-aminoethoxy)-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-(2-aminoethoxy)-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-(2-aminoethoxy)-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(OCCN)[C@@H](C)O)cc3)cc2)cc1.

What is the InChIKey of (4R)-N-[(2R)-1-(2-aminoethoxy)-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 ISCUCOKRPHHWJI-UIIINZGBSA-N. The full InChI is InChI=1S/C60H80N8O11/c1-6-9-10-33-78-47-28-24-44(25-29-47)42-18-16-41(17-19-42)43-20-22-45(23-21-43)54(72)62-36-53(71)63-48(7-2)59(76)67-32-11-12-51(67)56(74)65-50(30-15-40-13-26-46(70)27-14-40)55(73)64-49(8-3)60(77)68-37-38(4)35-52(68)57(75)66-58(39(5)69)79-34-31-61/h13-14,16-29,38-39,48-52,58,69-70H,6-12,15,30-37,61H2,1-5H3,(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,75)/t38-,39-,48?,49?,50?,51?,52?,58?/m1/s1.

What are the key properties of (4R)-N-[(2R)-1-(2-aminoethoxy)-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-(2-aminoethoxy)-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 1089.34 g/mol, XLogP of 4.96, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2R)-1-(2-aminoethoxy)-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 130395139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).