2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

C25H40N4O3 — CID 11525099

IUPAC2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
SMILESCCCCC(NC(=O)C(NC(=O)C(C)NC)C(C)C)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C25H40N4O3/c1-6-7-14-21(28-25(32)22(16(2)3)29-23(30)17(4)26-5)24(31)27-20-15-10-12-18-11-8-9-13-19(18)20/h8-9,11,13,16-17,20-22,26H,6-7,10,12,14-15H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyXVFUBHVWBDDIGB-UHFFFAOYSA-N
MW444.62 g/mol
LogP2.60
Rot. Bonds11

About 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide (PubChem CID 11525099) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide.

Molecular Properties

Compound Name2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
PubChem CID11525099
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
SMILESCCCCC(NC(=O)C(NC(=O)C(C)NC)C(C)C)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C25H40N4O3/c1-6-7-14-21(28-25(32)22(16(2)3)29-23(30)17(4)26-5)24(31)27-20-15-10-12-18-11-8-9-13-19(18)20/h8-9,11,13,16-17,20-22,26H,6-7,10,12,14-15H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyXVFUBHVWBDDIGB-UHFFFAOYSA-N
XLogP2.60
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 11698310
[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
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
(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
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 25241670
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
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 88946896

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The IUPAC name of 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide (CID 11525099) is 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide.
What is the SMILES notation for 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The canonical SMILES for 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide is CCCCC(NC(=O)C(NC(=O)C(C)NC)C(C)C)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The InChIKey is XVFUBHVWBDDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-6-7-14-21(28-25(32)22(16(2)3)29-23(30)17(4)26-5)24(31)27-20-15-10-12-18-11-8-9-13-19(18)20/h8-9,11,13,16-17,20-22,26H,6-7,10,12,14-15H2,1-5H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide has a molecular weight of 444.62 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide is sourced from PubChem (CID 11525099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).