2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid

C26H33N3O7 — CID 131977348

IUPAC2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
SMILESC=C1CCN(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)O)cc3OC)cc2N)C1
InChIInChI=1S/C26H33N3O7/c1-16-7-8-29(15-16)25(30)17-11-21(33-2)23(13-19(17)27)35-9-5-4-6-10-36-24-14-20(28)18(26(31)32)12-22(24)34-3/h11-14H,1,4-10,15,27-28H2,2-3H3,(H,31,32)
InChIKeyJJBDHDJRYKCGQE-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.60
Rot. Bonds12

About 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid

2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid (PubChem CID 131977348) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
PubChem CID131977348
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
SMILESC=C1CCN(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)O)cc3OC)cc2N)C1
InChIInChI=1S/C26H33N3O7/c1-16-7-8-29(15-16)25(30)17-11-21(33-2)23(13-19(17)27)35-9-5-4-6-10-36-24-14-20(28)18(26(31)32)12-22(24)34-3/h11-14H,1,4-10,15,27-28H2,2-3H3,(H,31,32)
InChIKeyJJBDHDJRYKCGQE-UHFFFAOYSA-N
XLogP3.60
TPSA146.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
[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-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 149079550
(2-amino-4,5-dimethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 16777631
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 58473179
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid?
The IUPAC name of 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid (CID 131977348) is 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid?
The canonical SMILES for 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid is C=C1CCN(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)O)cc3OC)cc2N)C1.
What is the InChIKey of 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid?
The InChIKey is JJBDHDJRYKCGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-16-7-8-29(15-16)25(30)17-11-21(33-2)23(13-19(17)27)35-9-5-4-6-10-36-24-14-20(28)18(26(31)32)12-22(24)34-3/h11-14H,1,4-10,15,27-28H2,2-3H3,(H,31,32).
What are the key properties of 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid?
2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid has a molecular weight of 499.56 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 131977348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).