[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate

C36H48N4O7 — CID 58473179

About [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate

[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate (PubChem CID 58473179) has the molecular formula C36H48N4O7 and a molecular weight of 648.80 g/mol. Its IUPAC name is [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
• PubChem CID: 58473179
• Molecular Formula: C36H48N4O7
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.35
• IUPAC Name: [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
• SMILES: C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2N)C1
• InChI: InChI=1S/C36H48N4O7/c1-7-26-13-22(2)19-39(26)36(43)29-16-33(44-6)34(18-31(29)38)46-12-10-8-9-11-45-32-17-30(37)28(15-24(32)4)35(42)40-20-23(3)14-27(40)21-47-25(5)41/h15-18,26-27H,2-3,7-14,19-21,37-38H2,1,4-6H3/t26-,27+/m1/s1
• InChIKey: XGOHCFSVPRAPJC-SXOMAYOGSA-N
• XLogP: 5.31
• TPSA: 146.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The IUPAC name of [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate (CID 58473179) is [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate is C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2N)C1.

What is the InChIKey of [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The InChIKey is XGOHCFSVPRAPJC-SXOMAYOGSA-N. The full InChI is InChI=1S/C36H48N4O7/c1-7-26-13-22(2)19-39(26)36(43)29-16-33(44-6)34(18-31(29)38)46-12-10-8-9-11-45-32-17-30(37)28(15-24(32)4)35(42)40-20-23(3)14-27(40)21-47-25(5)41/h15-18,26-27H,2-3,7-14,19-21,37-38H2,1,4-6H3/t26-,27+/m1/s1.

What are the key properties of [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate has a molecular weight of 648.80 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 58473179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).