methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate

C28H38FN3O5 — CID 122587535

IUPACmethyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
SMILESCCCN(c1ccc(C(CC)CC(=O)OC)cc1NC(=O)Nc1ccc(OC)cc1F)C1CCOCC1
InChIInChI=1S/C28H38FN3O5/c1-5-13-32(21-11-14-37-15-12-21)26-10-7-20(19(6-2)17-27(33)36-4)16-25(26)31-28(34)30-24-9-8-22(35-3)18-23(24)29/h7-10,16,18-19,21H,5-6,11-15,17H2,1-4H3,(H2,30,31,34)
InChIKeyHLRQNMGOYYKGEB-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.93
Rot. Bonds11

About methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate

methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate (PubChem CID 122587535) has the molecular formula C28H38FN3O5 and a molecular weight of 515.63 g/mol. Its IUPAC name is methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
PubChem CID122587535
Molecular FormulaC28H38FN3O5
Molecular Weight515.63 g/mol
Exact Mass515.28
IUPAC Namemethyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
SMILESCCCN(c1ccc(C(CC)CC(=O)OC)cc1NC(=O)Nc1ccc(OC)cc1F)C1CCOCC1
InChIInChI=1S/C28H38FN3O5/c1-5-13-32(21-11-14-37-15-12-21)26-10-7-20(19(6-2)17-27(33)36-4)16-25(26)31-28(34)30-24-9-8-22(35-3)18-23(24)29/h7-10,16,18-19,21H,5-6,11-15,17H2,1-4H3,(H2,30,31,34)
InChIKeyHLRQNMGOYYKGEB-UHFFFAOYSA-N
XLogP5.93
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate 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

methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 140744524
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid
CID 122586413
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431
methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
CID 122586517

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The IUPAC name of methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate (CID 122587535) is methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate is CCCN(c1ccc(C(CC)CC(=O)OC)cc1NC(=O)Nc1ccc(OC)cc1F)C1CCOCC1.
What is the InChIKey of methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The InChIKey is HLRQNMGOYYKGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O5/c1-5-13-32(21-11-14-37-15-12-21)26-10-7-20(19(6-2)17-27(33)36-4)16-25(26)31-28(34)30-24-9-8-22(35-3)18-23(24)29/h7-10,16,18-19,21H,5-6,11-15,17H2,1-4H3,(H2,30,31,34).
What are the key properties of methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate has a molecular weight of 515.63 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate is sourced from PubChem (CID 122587535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).