[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone

C31H44N4O8 — CID 91231468

IUPAC[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(C)CC2CO)c(N)cc1OCCCOc1cc(N)c(C(=O)N2C[C@@H](C)C[C@H]2CO)cc1OC
InChIInChI=1S/C31H44N4O8/c1-18-8-20(16-36)34(14-18)30(38)22-10-26(40-3)28(12-24(22)32)42-6-5-7-43-29-13-25(33)23(11-27(29)41-4)31(39)35-15-19(2)9-21(35)17-37/h10-13,18-21,36-37H,5-9,14-17,32-33H2,1-4H3/t18-,19?,20-,21?/m0/s1
InChIKeyZDXYAGKPSQSLMR-QEMIJWRASA-N
MW600.71 g/mol
LogP2.40
Rot. Bonds12

About [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone

[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 91231468) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
PubChem CID91231468
Molecular FormulaC31H44N4O8
Molecular Weight600.71 g/mol
Exact Mass600.32
IUPAC Name[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(C)CC2CO)c(N)cc1OCCCOc1cc(N)c(C(=O)N2C[C@@H](C)C[C@H]2CO)cc1OC
InChIInChI=1S/C31H44N4O8/c1-18-8-20(16-36)34(14-18)30(38)22-10-26(40-3)28(12-24(22)32)42-6-5-7-43-29-13-25(33)23(11-27(29)41-4)31(39)35-15-19(2)9-21(35)17-37/h10-13,18-21,36-37H,5-9,14-17,32-33H2,1-4H3/t18-,19?,20-,21?/m0/s1
InChIKeyZDXYAGKPSQSLMR-QEMIJWRASA-N
XLogP2.40
TPSA170.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 149079550
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 77429753
[2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 142550769
[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
CID 89327989
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
(2-amino-4,5-dimethoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66392049
[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl] carbamate
CID 175161312
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 134356839

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone (CID 91231468) is [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CC(C)CC2CO)c(N)cc1OCCCOc1cc(N)c(C(=O)N2C[C@@H](C)C[C@H]2CO)cc1OC.
What is the InChIKey of [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is ZDXYAGKPSQSLMR-QEMIJWRASA-N. The full InChI is InChI=1S/C31H44N4O8/c1-18-8-20(16-36)34(14-18)30(38)22-10-26(40-3)28(12-24(22)32)42-6-5-7-43-29-13-25(33)23(11-27(29)41-4)31(39)35-15-19(2)9-21(35)17-37/h10-13,18-21,36-37H,5-9,14-17,32-33H2,1-4H3/t18-,19?,20-,21?/m0/s1.
What are the key properties of [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 600.71 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 91231468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).