2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid

C23H25N3O5 — CID 4868507

IUPAC2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc2c(c1)cc(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O)n2C
InChIInChI=1S/C23H25N3O5/c1-14(21(27)25-18(23(29)30)11-15-7-5-4-6-8-15)24-22(28)20-13-16-12-17(31-3)9-10-19(16)26(20)2/h4-10,12-14,18H,11H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyMEBVLBJYNRITMR-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.12
Rot. Bonds8

About 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid

2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 4868507) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID4868507
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc2c(c1)cc(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O)n2C
InChIInChI=1S/C23H25N3O5/c1-14(21(27)25-18(23(29)30)11-15-7-5-4-6-8-15)24-22(28)20-13-16-12-17(31-3)9-10-19(16)26(20)2/h4-10,12-14,18H,11H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyMEBVLBJYNRITMR-UHFFFAOYSA-N
XLogP2.12
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
N-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-methoxy-1-methylindole-2-carboxamide
CID 42537191
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
2-[[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 4837910
(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
CID 7070170
5-methoxy-1-methyl-N-[(2R)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]indole-2-carboxamide
CID 51703542
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
CID 140510216
5-methoxy-1-methyl-N-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]indole-2-carboxamide
CID 97130600
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid (CID 4868507) is 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid is COc1ccc2c(c1)cc(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O)n2C.
What is the InChIKey of 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is MEBVLBJYNRITMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14(21(27)25-18(23(29)30)11-15-7-5-4-6-8-15)24-22(28)20-13-16-12-17(31-3)9-10-19(16)26(20)2/h4-10,12-14,18H,11H2,1-3H3,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 423.47 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4868507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).