2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid

C24H35N5O8 — CID 90778667

IUPAC2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
SMILESCNC(C)C(=O)NC(C)C(=O)NC(Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C24H35N5O8/c1-13(25-4)21(32)27-14(2)22(33)29-18(24(36)37-5)12-16-6-8-17(9-7-16)28-20(31)11-10-19(30)26-15(3)23(34)35/h6-9,13-15,18,25H,10-12H2,1-5H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
InChIKeyJQWNICOMJZKDDK-UHFFFAOYSA-N
MW521.57 g/mol
LogP-0.69
Rot. Bonds14

About 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 90778667) has the molecular formula C24H35N5O8 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID90778667
Molecular FormulaC24H35N5O8
Molecular Weight521.57 g/mol
Exact Mass521.25
IUPAC Name2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
SMILESCNC(C)C(=O)NC(C)C(=O)NC(Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C24H35N5O8/c1-13(25-4)21(32)27-14(2)22(33)29-18(24(36)37-5)12-16-6-8-17(9-7-16)28-20(31)11-10-19(30)26-15(3)23(34)35/h6-9,13-15,18,25H,10-12H2,1-5H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
InChIKeyJQWNICOMJZKDDK-UHFFFAOYSA-N
XLogP-0.69
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 90995099
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 71141146
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 71141201
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 70884622
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate
CID 155019638
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[(4-anilino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 89064396
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 90725297
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
CID 90879083
methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
CID 41263642

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid (CID 90778667) is 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid is CNC(C)C(=O)NC(C)C(=O)NC(Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)O)cc1)C(=O)OC.
What is the InChIKey of 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is JQWNICOMJZKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O8/c1-13(25-4)21(32)27-14(2)22(33)29-18(24(36)37-5)12-16-6-8-17(9-7-16)28-20(31)11-10-19(30)26-15(3)23(34)35/h6-9,13-15,18,25H,10-12H2,1-5H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35).
What are the key properties of 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid?
2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 521.57 g/mol, XLogP of -0.69, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 90778667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).