[1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate

C80H100N8O18 — CID 159240156

About [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate

[1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate (PubChem CID 159240156) has the molecular formula C80H100N8O18 and a molecular weight of 1461.72 g/mol. Its IUPAC name is [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate
• PubChem CID: 159240156
• Molecular Formula: C80H100N8O18
• Molecular Weight: 1461.72 g/mol
• Exact Mass: 1460.72
• IUPAC Name: [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate
• SMILES: C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4C=C(/C=C/C)CC4COC(C)=O)cc3C)cc2N)C(CC)C1.C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCCCOc3cc([N+](=O)[O-])c(C(=O)N4C=C(/C=C/C)CC4COC(C)=O)cc3C)cc2[N+](=O)[O-])C(CC)C1
• InChI: InChI=1S/C40H48N4O11.C40H52N4O7/c1-7-13-28-18-30(9-3)41(23-28)40(47)33-20-37(52-6)38(22-35(33)44(50)51)54-16-12-10-11-15-53-36-21-34(43(48)49)32(17-26(36)4)39(46)42-24-29(14-8-2)19-31(42)25-55-27(5)45;1-7-13-28-18-30(9-3)43(23-28)40(47)33-20-37(48-6)38(22-35(33)42)50-16-12-10-11-15-49-36-21-34(41)32(17-26(36)4)39(46)44-24-29(14-8-2)19-31(44)25-51-27(5)45/h7-8,13-14,17,20-24,30-31H,9-12,15-16,18-19,25H2,1-6H3;7-8,13-14,17,20-24,30-31H,9-12,15-16,18-19,25,41-42H2,1-6H3/b2*13-7+,14-8+
• InChIKey: KTZFUTKBKDDDDN-BEGGIXJNSA-N
• XLogP: 14.89
• TPSA: 327.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.72
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate?

The IUPAC name of [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate (CID 159240156) is [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate.

What is the SMILES notation for [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate?

The canonical SMILES for [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate is C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4C=C(/C=C/C)CC4COC(C)=O)cc3C)cc2N)C(CC)C1.C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCCCOc3cc([N+](=O)[O-])c(C(=O)N4C=C(/C=C/C)CC4COC(C)=O)cc3C)cc2[N+](=O)[O-])C(CC)C1.

What is the InChIKey of [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate?

The InChIKey is KTZFUTKBKDDDDN-BEGGIXJNSA-N. The full InChI is InChI=1S/C40H48N4O11.C40H52N4O7/c1-7-13-28-18-30(9-3)41(23-28)40(47)33-20-37(52-6)38(22-35(33)44(50)51)54-16-12-10-11-15-53-36-21-34(43(48)49)32(17-26(36)4)39(46)42-24-29(14-8-2)19-31(42)25-55-27(5)45;1-7-13-28-18-30(9-3)43(23-28)40(47)33-20-37(48-6)38(22-35(33)42)50-16-12-10-11-15-49-36-21-34(41)32(17-26(36)4)39(46)44-24-29(14-8-2)19-31(44)25-51-27(5)45/h7-8,13-14,17,20-24,30-31H,9-12,15-16,18-19,25H2,1-6H3;7-8,13-14,17,20-24,30-31H,9-12,15-16,18-19,25,41-42H2,1-6H3/b2*13-7+,14-8+.

What are the key properties of [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate?

[1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate has a molecular weight of 1461.72 g/mol, XLogP of 14.89, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate is sourced from PubChem (CID 159240156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).