(4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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

C62H85N9O10 — CID 167076879

About (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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 167076879) has the molecular formula C62H85N9O10 and a molecular weight of 1116.41 g/mol. Its IUPAC name is (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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: 167076879
• Molecular Formula: C62H85N9O10
• Molecular Weight: 1116.41 g/mol
• Exact Mass: 1115.64
• IUPAC Name: (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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(CC)NCCOCCN)cc3)cc2)cc1
• InChI: InChI=1S/C62H85N9O10/c1-6-10-11-35-81-49-29-25-46(26-30-49)44-19-17-43(18-20-44)45-21-23-47(24-22-45)57(74)65-39-56(73)66-50(7-2)61(78)70-34-12-13-53(70)59(76)68-52(31-16-42-14-27-48(72)28-15-42)58(75)67-51(8-3)62(79)71-40-41(5)38-54(71)60(77)69-55(9-4)64-33-37-80-36-32-63/h14-15,17-30,41,50-55,64,72H,6-13,16,31-40,63H2,1-5H3,(H,65,74)(H,66,73)(H,67,75)(H,68,76)(H,69,77)/t41-,50?,51?,52?,53?,54?,55?/m1/s1
• InChIKey: UPTXCGSCXBQAOY-CSDICIASSA-N
• XLogP: 5.58
• TPSA: 262.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.41
LogP ≤ 5	5.58
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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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 167076879) is (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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(CC)NCCOCCN)cc3)cc2)cc1.

What is the InChIKey of (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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 UPTXCGSCXBQAOY-CSDICIASSA-N. The full InChI is InChI=1S/C62H85N9O10/c1-6-10-11-35-81-49-29-25-46(26-30-49)44-19-17-43(18-20-44)45-21-23-47(24-22-45)57(74)65-39-56(73)66-50(7-2)61(78)70-34-12-13-53(70)59(76)68-52(31-16-42-14-27-48(72)28-15-42)58(75)67-51(8-3)62(79)71-40-41(5)38-54(71)60(77)69-55(9-4)64-33-37-80-36-32-63/h14-15,17-30,41,50-55,64,72H,6-13,16,31-40,63H2,1-5H3,(H,65,74)(H,66,73)(H,67,75)(H,68,76)(H,69,77)/t41-,50?,51?,52?,53?,54?,55?/m1/s1.

What are the key properties of (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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 1116.41 g/mol, XLogP of 5.58, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-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 167076879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).