methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate

C27H37N3O4 — CID 122587519

IUPACmethyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CCOC[C@H]2C(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C27H37N3O4/c1-6-20(16-26(31)33-5)21-9-12-24(30-13-14-34-17-25(30)18(2)3)23(15-21)29-27(32)28-22-10-7-19(4)8-11-22/h7-12,15,18,20,25H,6,13-14,16-17H2,1-5H3,(H2,28,29,32)/t20?,25-/m0/s1
InChIKeyJQXKURBFWAIVJQ-KUXBLMNESA-N
MW467.61 g/mol
LogP5.56
Rot. Bonds8

About methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate

methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate (PubChem CID 122587519) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
PubChem CID122587519
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Namemethyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CCOC[C@H]2C(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C27H37N3O4/c1-6-20(16-26(31)33-5)21-9-12-24(30-13-14-34-17-25(30)18(2)3)23(15-21)29-27(32)28-22-10-7-19(4)8-11-22/h7-12,15,18,20,25H,6,13-14,16-17H2,1-5H3,(H2,28,29,32)/t20?,25-/m0/s1
InChIKeyJQXKURBFWAIVJQ-KUXBLMNESA-N
XLogP5.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate with MolForge

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Related Compounds

3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid
CID 122586413
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586265
(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122593184
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate
CID 69300016
4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 158485066
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587105

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate?
The IUPAC name of methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate (CID 122587519) is methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate?
The canonical SMILES for methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N2CCOC[C@H]2C(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate?
The InChIKey is JQXKURBFWAIVJQ-KUXBLMNESA-N. The full InChI is InChI=1S/C27H37N3O4/c1-6-20(16-26(31)33-5)21-9-12-24(30-13-14-34-17-25(30)18(2)3)23(15-21)29-27(32)28-22-10-7-19(4)8-11-22/h7-12,15,18,20,25H,6,13-14,16-17H2,1-5H3,(H2,28,29,32)/t20?,25-/m0/s1.
What are the key properties of methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate?
methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate has a molecular weight of 467.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate is sourced from PubChem (CID 122587519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).