3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

C29H35N3O5 — CID 23821900

IUPAC3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCC3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C29H35N3O5/c33-27(34)11-12-32(29(36)22-7-8-22)19-20-3-1-6-23(17-20)24-9-10-26(31-13-15-37-16-14-31)25(18-24)30-28(35)21-4-2-5-21/h1,3,6,9-10,17-18,21-22H,2,4-5,7-8,11-16,19H2,(H,30,35)(H,33,34)
InChIKeyZUXGNMFMJBMEHQ-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.14
Rot. Bonds10

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

3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (PubChem CID 23821900) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
PubChem CID23821900
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCC3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C29H35N3O5/c33-27(34)11-12-32(29(36)22-7-8-22)19-20-3-1-6-23(17-20)24-9-10-26(31-13-15-37-16-14-31)25(18-24)30-28(35)21-4-2-5-21/h1,3,6,9-10,17-18,21-22H,2,4-5,7-8,11-16,19H2,(H,30,35)(H,33,34)
InChIKeyZUXGNMFMJBMEHQ-UHFFFAOYSA-N
XLogP4.14
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23958752
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841
methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23825732
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23853845
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23993732
3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23906318
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
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 23911605

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (CID 23821900) is 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCC3)c2)c1)C(=O)C1CC1.
What is the InChIKey of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is ZUXGNMFMJBMEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c33-27(34)11-12-32(29(36)22-7-8-22)19-20-3-1-6-23(17-20)24-9-10-26(31-13-15-37-16-14-31)25(18-24)30-28(35)21-4-2-5-21/h1,3,6,9-10,17-18,21-22H,2,4-5,7-8,11-16,19H2,(H,30,35)(H,33,34).
What are the key properties of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 23821900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).