methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate

C35H38N4O12 — CID 171429666

IUPACmethyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC#CCC(COc1cc([N+](=O)[O-])c(C(=O)N2CC(=C)C[C@H]2C)cc1OC)COc1cc([N+](=O)[O-])c(C(=O)N2CC(=C)C[C@H]2C(=O)OC)cc1OC
InChIInChI=1S/C35H38N4O12/c1-8-9-23(18-50-31-14-26(38(43)44)24(12-29(31)47-5)33(40)36-16-20(2)10-22(36)4)19-51-32-15-27(39(45)46)25(13-30(32)48-6)34(41)37-17-21(3)11-28(37)35(42)49-7/h1,12-15,22-23,28H,2-3,9-11,16-19H2,4-7H3/t22-,23?,28+/m1/s1
InChIKeyAKPFANAVOQUYRD-XFILVABKSA-N
MW706.71 g/mol
LogP4.35
Rot. Bonds14

About methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate

methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 171429666) has the molecular formula C35H38N4O12 and a molecular weight of 706.71 g/mol. Its IUPAC name is methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
PubChem CID171429666
Molecular FormulaC35H38N4O12
Molecular Weight706.71 g/mol
Exact Mass706.25
IUPAC Namemethyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC#CCC(COc1cc([N+](=O)[O-])c(C(=O)N2CC(=C)C[C@H]2C)cc1OC)COc1cc([N+](=O)[O-])c(C(=O)N2CC(=C)C[C@H]2C(=O)OC)cc1OC
InChIInChI=1S/C35H38N4O12/c1-8-9-23(18-50-31-14-26(38(43)44)24(12-29(31)47-5)33(40)36-16-20(2)10-22(36)4)19-51-32-15-27(39(45)46)25(13-30(32)48-6)34(41)37-17-21(3)11-28(37)35(42)49-7/h1,12-15,22-23,28H,2-3,9-11,16-19H2,4-7H3/t22-,23?,28+/m1/s1
InChIKeyAKPFANAVOQUYRD-XFILVABKSA-N
XLogP4.35
TPSA190.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 157317766
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
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
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 151443096
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
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate
CID 144894216
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate (CID 171429666) is methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate is C#CCC(COc1cc([N+](=O)[O-])c(C(=O)N2CC(=C)C[C@H]2C)cc1OC)COc1cc([N+](=O)[O-])c(C(=O)N2CC(=C)C[C@H]2C(=O)OC)cc1OC.
What is the InChIKey of methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is AKPFANAVOQUYRD-XFILVABKSA-N. The full InChI is InChI=1S/C35H38N4O12/c1-8-9-23(18-50-31-14-26(38(43)44)24(12-29(31)47-5)33(40)36-16-20(2)10-22(36)4)19-51-32-15-27(39(45)46)25(13-30(32)48-6)34(41)37-17-21(3)11-28(37)35(42)49-7/h1,12-15,22-23,28H,2-3,9-11,16-19H2,4-7H3/t22-,23?,28+/m1/s1.
What are the key properties of methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 706.71 g/mol, XLogP of 4.35, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 171429666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).