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

C39H43ClN4O16 — CID 89404639

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2OCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C39H43ClN4O16/c1-55-32-15-26(36(47)41-19-24(45)13-30(41)38(49)56-2)28(43(51)52)17-34(32)58-11-5-4-6-12-59-35-18-29(44(53)54)27(16-33(35)60-21-22-7-9-23(40)10-8-22)37(48)42-20-25(46)14-31(42)39(50)57-3/h7-10,15-18,24-25,30-31,45-46H,4-6,11-14,19-21H2,1-3H3/t24-,25-,30+,31+/m1/s1
InChIKeyQEIWOZJNRXBKQI-BUXYKGQHSA-N
MW859.24 g/mol
LogP3.87
Rot. Bonds18

About 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

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 (PubChem CID 89404639) has the molecular formula C39H43ClN4O16 and a molecular weight of 859.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89404639
Molecular FormulaC39H43ClN4O16
Molecular Weight859.24 g/mol
Exact Mass858.24
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2OCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C39H43ClN4O16/c1-55-32-15-26(36(47)41-19-24(45)13-30(41)38(49)56-2)28(43(51)52)17-34(32)58-11-5-4-6-12-59-35-18-29(44(53)54)27(16-33(35)60-21-22-7-9-23(40)10-8-22)37(48)42-20-25(46)14-31(42)39(50)57-3/h7-10,15-18,24-25,30-31,45-46H,4-6,11-14,19-21H2,1-3H3/t24-,25-,30+,31+/m1/s1
InChIKeyQEIWOZJNRXBKQI-BUXYKGQHSA-N
XLogP3.87
TPSA256.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.24
LogP ≤ 53.87
H-Bond Donors ≤ 52
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,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 with MolForge

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Related Compounds

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 (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
methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 88664600
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121478566
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 14892248
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 170364413
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2OCc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is QEIWOZJNRXBKQI-BUXYKGQHSA-N. The full InChI is InChI=1S/C39H43ClN4O16/c1-55-32-15-26(36(47)41-19-24(45)13-30(41)38(49)56-2)28(43(51)52)17-34(32)58-11-5-4-6-12-59-35-18-29(44(53)54)27(16-33(35)60-21-22-7-9-23(40)10-8-22)37(48)42-20-25(46)14-31(42)39(50)57-3/h7-10,15-18,24-25,30-31,45-46H,4-6,11-14,19-21H2,1-3H3/t24-,25-,30+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 859.24 g/mol, XLogP of 3.87, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89404639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).