methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate

C27H35ClFN3O4 — CID 140744524

IUPACmethyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
SMILESCCCN(c1ccc([C@H](CC)CC(=O)OC)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C27H35ClFN3O4/c1-4-12-32(21-10-13-36-14-11-21)25-9-6-19(18(5-2)16-26(33)35-3)15-24(25)31-27(34)30-23-8-7-20(28)17-22(23)29/h6-9,15,17-18,21H,4-5,10-14,16H2,1-3H3,(H2,30,31,34)/t18-/m1/s1
InChIKeyVBHXFFNHFAPZNQ-GOSISDBHSA-N
MW520.05 g/mol
LogP6.58
Rot. Bonds10

About methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate

methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate (PubChem CID 140744524) has the molecular formula C27H35ClFN3O4 and a molecular weight of 520.05 g/mol. Its IUPAC name is methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
PubChem CID140744524
Molecular FormulaC27H35ClFN3O4
Molecular Weight520.05 g/mol
Exact Mass519.23
IUPAC Namemethyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
SMILESCCCN(c1ccc([C@H](CC)CC(=O)OC)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C27H35ClFN3O4/c1-4-12-32(21-10-13-36-14-11-21)25-9-6-19(18(5-2)16-26(33)35-3)15-24(25)31-27(34)30-23-8-7-20(28)17-22(23)29/h6-9,15,17-18,21H,4-5,10-14,16H2,1-3H3,(H2,30,31,34)/t18-/m1/s1
InChIKeyVBHXFFNHFAPZNQ-GOSISDBHSA-N
XLogP6.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate with MolForge

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Related Compounds

methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587535
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea
CID 145165950
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
(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-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The IUPAC name of methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate (CID 140744524) is methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate.
What is the SMILES notation for methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The canonical SMILES for methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate is CCCN(c1ccc([C@H](CC)CC(=O)OC)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The InChIKey is VBHXFFNHFAPZNQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35ClFN3O4/c1-4-12-32(21-10-13-36-14-11-21)25-9-6-19(18(5-2)16-26(33)35-3)15-24(25)31-27(34)30-23-8-7-20(28)17-22(23)29/h6-9,15,17-18,21H,4-5,10-14,16H2,1-3H3,(H2,30,31,34)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate has a molecular weight of 520.05 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate is sourced from PubChem (CID 140744524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).