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

C43H38F2N4O14 — CID 88895777

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC(c2ccc(F)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc([N+](=O)[O-])c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3C(=O)OC)cc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C43H38F2N4O14/c1-58-36-18-30(40(50)46-22-26(16-34(46)42(52)60-3)24-6-10-28(44)11-7-24)32(48(54)55)20-38(36)62-14-5-15-63-39-21-33(49(56)57)31(19-37(39)59-2)41(51)47-23-27(17-35(47)43(53)61-4)25-8-12-29(45)13-9-25/h6-13,18-23,34-35H,5,14-17H2,1-4H3/t34-,35-/m0/s1
InChIKeyXZIRFKDELMUSBO-PXLJZGITSA-N
MW872.79 g/mol
LogP6.50
Rot. Bonds16

About 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

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 (PubChem CID 88895777) has the molecular formula C43H38F2N4O14 and a molecular weight of 872.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID88895777
Molecular FormulaC43H38F2N4O14
Molecular Weight872.79 g/mol
Exact Mass872.24
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC(c2ccc(F)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc([N+](=O)[O-])c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3C(=O)OC)cc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C43H38F2N4O14/c1-58-36-18-30(40(50)46-22-26(16-34(46)42(52)60-3)24-6-10-28(44)11-7-24)32(48(54)55)20-38(36)62-14-5-15-63-39-21-33(49(56)57)31(19-37(39)59-2)41(51)47-23-27(17-35(47)43(53)61-4)25-8-12-29(45)13-9-25/h6-13,18-23,34-35H,5,14-17H2,1-4H3/t34-,35-/m0/s1
InChIKeyXZIRFKDELMUSBO-PXLJZGITSA-N
XLogP6.50
TPSA216.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.79
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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)-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 with MolForge

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Related Compounds

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
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 (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121478566
[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
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350746
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 (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
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
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC(c2ccc(F)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc([N+](=O)[O-])c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3C(=O)OC)cc2OC)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is XZIRFKDELMUSBO-PXLJZGITSA-N. The full InChI is InChI=1S/C43H38F2N4O14/c1-58-36-18-30(40(50)46-22-26(16-34(46)42(52)60-3)24-6-10-28(44)11-7-24)32(48(54)55)20-38(36)62-14-5-15-63-39-21-33(49(56)57)31(19-37(39)59-2)41(51)47-23-27(17-35(47)43(53)61-4)25-8-12-29(45)13-9-25/h6-13,18-23,34-35H,5,14-17H2,1-4H3/t34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 872.79 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88895777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).