2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid

C25H24N4O4 — CID 6216968

IUPAC2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCc1nc(C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C25H24N4O4/c1-14-22-18(17-10-6-7-11-19(17)28-22)13-21(26-14)24(31)29-20(12-16-8-4-3-5-9-16)23(30)27-15(2)25(32)33/h3-11,13,15,20,28H,12H2,1-2H3,(H,27,30)(H,29,31)(H,32,33)
InChIKeyQDCZURFEXLHMGF-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.95
Rot. Bonds7

About 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 6216968) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID6216968
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCc1nc(C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C25H24N4O4/c1-14-22-18(17-10-6-7-11-19(17)28-22)13-21(26-14)24(31)29-20(12-16-8-4-3-5-9-16)23(30)27-15(2)25(32)33/h3-11,13,15,20,28H,12H2,1-2H3,(H,27,30)(H,29,31)(H,32,33)
InChIKeyQDCZURFEXLHMGF-UHFFFAOYSA-N
XLogP2.95
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

1-methyl-N-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6235992
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6221789
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18491694
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
N-hydroxy-4-[[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]methyl]benzamide
CID 86342534
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19945101
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid (CID 6216968) is 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid is Cc1nc(C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is QDCZURFEXLHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14-22-18(17-10-6-7-11-19(17)28-22)13-21(26-14)24(31)29-20(12-16-8-4-3-5-9-16)23(30)27-15(2)25(32)33/h3-11,13,15,20,28H,12H2,1-2H3,(H,27,30)(H,29,31)(H,32,33).
What are the key properties of 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 6216968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).