3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

C30H31ClN4O5 — CID 23877915

IUPAC3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(Cl)nc3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C30H31ClN4O5/c31-27-9-7-24(18-32-27)29(38)33-25-17-23(6-8-26(25)34-12-14-40-15-13-34)22-3-1-2-20(16-22)19-35(11-10-28(36)37)30(39)21-4-5-21/h1-3,6-9,16-18,21H,4-5,10-15,19H2,(H,33,38)(H,36,37)
InChIKeyIRBLKIPGEYKIJO-UHFFFAOYSA-N
MW563.05 g/mol
LogP4.70
Rot. Bonds10

About 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (PubChem CID 23877915) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
PubChem CID23877915
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Name3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(Cl)nc3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C30H31ClN4O5/c31-27-9-7-24(18-32-27)29(38)33-25-17-23(6-8-26(25)34-12-14-40-15-13-34)22-3-1-2-20(16-22)19-35(11-10-28(36)37)30(39)21-4-5-21/h1-3,6-9,16-18,21H,4-5,10-15,19H2,(H,33,38)(H,36,37)
InChIKeyIRBLKIPGEYKIJO-UHFFFAOYSA-N
XLogP4.70
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.05
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23853845
3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23824785
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23857058
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23825732
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23958752
3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23761663
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
CID 23828203

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (CID 23877915) is 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(Cl)nc3)c2)c1)C(=O)C1CC1.
What is the InChIKey of 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is IRBLKIPGEYKIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c31-27-9-7-24(18-32-27)29(38)33-25-17-23(6-8-26(25)34-12-14-40-15-13-34)22-3-1-2-20(16-22)19-35(11-10-28(36)37)30(39)21-4-5-21/h1-3,6-9,16-18,21H,4-5,10-15,19H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 563.05 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 23877915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).