4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid

C24H36N4O5 — CID 11698310

IUPAC4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
SMILESCNC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC1CCCc2ccccc21)C(C)C
InChIInChI=1S/C24H36N4O5/c1-14(2)21(28-22(31)15(3)25-4)24(33)27-19(12-13-20(29)30)23(32)26-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,14-15,18-19,21,25H,7,9,11-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)(H,29,30)
InChIKeyYYMHXKOOMOZHNJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP1.28
Rot. Bonds11

About 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid

4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid (PubChem CID 11698310) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
PubChem CID11698310
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Name4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
SMILESCNC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC1CCCc2ccccc21)C(C)C
InChIInChI=1S/C24H36N4O5/c1-14(2)21(28-22(31)15(3)25-4)24(33)27-19(12-13-20(29)30)23(32)26-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,14-15,18-19,21,25H,7,9,11-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)(H,29,30)
InChIKeyYYMHXKOOMOZHNJ-UHFFFAOYSA-N
XLogP1.28
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11525099
[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid
CID 123835165
(2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 163484886
4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid
CID 123202560
(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide
CID 59415532
(4S)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-4-carboxamide
CID 11502879
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975380
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11627167
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 131990948
(2S,4S)-4-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70851996
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid?
The IUPAC name of 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid (CID 11698310) is 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid.
What is the SMILES notation for 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid?
The canonical SMILES for 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid is CNC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC1CCCc2ccccc21)C(C)C.
What is the InChIKey of 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid?
The InChIKey is YYMHXKOOMOZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-14(2)21(28-22(31)15(3)25-4)24(33)27-19(12-13-20(29)30)23(32)26-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,14-15,18-19,21,25H,7,9,11-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)(H,29,30).
What are the key properties of 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid?
4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid has a molecular weight of 460.58 g/mol, XLogP of 1.28, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid is sourced from PubChem (CID 11698310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).