methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate

C55H55ClN4O16 — CID 89404703

IUPACmethyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate
SMILESCCOc1ccc(C2=CN(C(=O)c3cc(OC)c(OCCCCCOc4cc([N+](=O)[O-])c(C(=O)N5C=C(c6ccc(OCC)cc6)C[C@H]5C(=O)OC)cc4OCc4ccc(Cl)cc4)cc3[N+](=O)[O-])[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C55H55ClN4O16/c1-6-72-40-19-13-35(14-20-40)37-25-46(54(63)70-4)57(31-37)52(61)42-27-48(69-3)50(29-44(42)59(65)66)74-23-9-8-10-24-75-51-30-45(60(67)68)43(28-49(51)76-33-34-11-17-39(56)18-12-34)53(62)58-32-38(26-47(58)55(64)71-5)36-15-21-41(22-16-36)73-7-2/h11-22,27-32,46-47H,6-10,23-26,33H2,1-5H3/t46-,47-/m0/s1
InChIKeyMNJBJKFKNMTVBU-MVRBIKRMSA-N
MW1063.51 g/mol
LogP10.03
Rot. Bonds24

About methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate

methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate (PubChem CID 89404703) has the molecular formula C55H55ClN4O16 and a molecular weight of 1063.51 g/mol. Its IUPAC name is methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate
PubChem CID89404703
Molecular FormulaC55H55ClN4O16
Molecular Weight1063.51 g/mol
Exact Mass1062.33
IUPAC Namemethyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate
SMILESCCOc1ccc(C2=CN(C(=O)c3cc(OC)c(OCCCCCOc4cc([N+](=O)[O-])c(C(=O)N5C=C(c6ccc(OCC)cc6)C[C@H]5C(=O)OC)cc4OCc4ccc(Cl)cc4)cc3[N+](=O)[O-])[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C55H55ClN4O16/c1-6-72-40-19-13-35(14-20-40)37-25-46(54(63)70-4)57(31-37)52(61)42-27-48(69-3)50(29-44(42)59(65)66)74-23-9-8-10-24-75-51-30-45(60(67)68)43(28-49(51)76-33-34-11-17-39(56)18-12-34)53(62)58-32-38(26-47(58)55(64)71-5)36-15-21-41(22-16-36)73-7-2/h11-22,27-32,46-47H,6-10,23-26,33H2,1-5H3/t46-,47-/m0/s1
InChIKeyMNJBJKFKNMTVBU-MVRBIKRMSA-N
XLogP10.03
TPSA234.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.51
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-4-(4-fluorophenyl)-1-[4-[3-[4-[(2S)-4-(4-fluorophenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrobenzoyl]-2,3-dihydropyrrole-2-carboxylate
CID 88895777
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid
CID 88899159
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121478566
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
[4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
CID 88899169

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate (CID 89404703) is methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate is CCOc1ccc(C2=CN(C(=O)c3cc(OC)c(OCCCCCOc4cc([N+](=O)[O-])c(C(=O)N5C=C(c6ccc(OCC)cc6)C[C@H]5C(=O)OC)cc4OCc4ccc(Cl)cc4)cc3[N+](=O)[O-])[C@H](C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is MNJBJKFKNMTVBU-MVRBIKRMSA-N. The full InChI is InChI=1S/C55H55ClN4O16/c1-6-72-40-19-13-35(14-20-40)37-25-46(54(63)70-4)57(31-37)52(61)42-27-48(69-3)50(29-44(42)59(65)66)74-23-9-8-10-24-75-51-30-45(60(67)68)43(28-49(51)76-33-34-11-17-39(56)18-12-34)53(62)58-32-38(26-47(58)55(64)71-5)36-15-21-41(22-16-36)73-7-2/h11-22,27-32,46-47H,6-10,23-26,33H2,1-5H3/t46-,47-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate?
methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 1063.51 g/mol, XLogP of 10.03, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 89404703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).