[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone

C30H38N4O14 — CID 144946381

IUPAC[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone
SMILESCOc1cc(C(=O)N2CC(C(O)OC)[C@@H](O)C2)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC(O)C[C@H]2C)cc1OC
InChIInChI=1S/C30H38N4O14/c1-16-8-17(35)13-32(16)29(38)19-10-25(45-3)27(12-22(19)34(42)43)48-7-5-6-47-26-11-21(33(40)41)18(9-24(26)44-2)28(37)31-14-20(23(36)15-31)30(39)46-4/h9-12,16-17,20,23,30,35-36,39H,5-8,13-15H2,1-4H3/t16-,17?,20?,23+,30?/m1/s1
InChIKeyLYTFHUIJRQHLMS-IOEJJMNWSA-N
MW678.65 g/mol
LogP1.36
Rot. Bonds14

About [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone

[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone (PubChem CID 144946381) has the molecular formula C30H38N4O14 and a molecular weight of 678.65 g/mol. Its IUPAC name is [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone
PubChem CID144946381
Molecular FormulaC30H38N4O14
Molecular Weight678.65 g/mol
Exact Mass678.24
IUPAC Name[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone
SMILESCOc1cc(C(=O)N2CC(C(O)OC)[C@@H](O)C2)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC(O)C[C@H]2C)cc1OC
InChIInChI=1S/C30H38N4O14/c1-16-8-17(35)13-32(16)29(38)19-10-25(45-3)27(12-22(19)34(42)43)48-7-5-6-47-26-11-21(33(40)41)18(9-24(26)44-2)28(37)31-14-20(23(36)15-31)30(39)46-4/h9-12,16-17,20,23,30,35-36,39H,5-8,13-15H2,1-4H3/t16-,17?,20?,23+,30?/m1/s1
InChIKeyLYTFHUIJRQHLMS-IOEJJMNWSA-N
XLogP1.36
TPSA233.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 170364413
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
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
CID 45258524
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone?
The IUPAC name of [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone (CID 144946381) is [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone.
What is the SMILES notation for [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone?
The canonical SMILES for [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone is COc1cc(C(=O)N2CC(C(O)OC)[C@@H](O)C2)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC(O)C[C@H]2C)cc1OC.
What is the InChIKey of [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone?
The InChIKey is LYTFHUIJRQHLMS-IOEJJMNWSA-N. The full InChI is InChI=1S/C30H38N4O14/c1-16-8-17(35)13-32(16)29(38)19-10-25(45-3)27(12-22(19)34(42)43)48-7-5-6-47-26-11-21(33(40)41)18(9-24(26)44-2)28(37)31-14-20(23(36)15-31)30(39)46-4/h9-12,16-17,20,23,30,35-36,39H,5-8,13-15H2,1-4H3/t16-,17?,20?,23+,30?/m1/s1.
What are the key properties of [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone?
[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone has a molecular weight of 678.65 g/mol, XLogP of 1.36, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone is sourced from PubChem (CID 144946381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).