(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide

C24H36N4O3 — CID 58592105

IUPAC(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide
SMILESCC(C)N[C@@](C)(CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)(C)C
InChIInChI=1S/C24H36N4O3/c1-15(2)28-24(6,12-11-20(25)29)22(31)27-19(21(30)23(3,4)5)13-16-14-26-18-10-8-7-9-17(16)18/h7-10,14-15,19,26,28H,11-13H2,1-6H3,(H2,25,29)(H,27,31)/t19-,24-/m0/s1
InChIKeyMANASOKNXALCDP-CYFREDJKSA-N
MW428.58 g/mol
LogP2.83
Rot. Bonds10

About (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide

(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide (PubChem CID 58592105) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide
PubChem CID58592105
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide
SMILESCC(C)N[C@@](C)(CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)(C)C
InChIInChI=1S/C24H36N4O3/c1-15(2)28-24(6,12-11-20(25)29)22(31)27-19(21(30)23(3,4)5)13-16-14-26-18-10-8-7-9-17(16)18/h7-10,14-15,19,26,28H,11-13H2,1-6H3,(H2,25,29)(H,27,31)/t19-,24-/m0/s1
InChIKeyMANASOKNXALCDP-CYFREDJKSA-N
XLogP2.83
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten
CID 158293391
(4S)-5-[[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-4-(propan-2-ylamino)pentanamide;tungsten
CID 157278886
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide
CID 159957558
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18239671
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide?
The IUPAC name of (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide (CID 58592105) is (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide is CC(C)N[C@@](C)(CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide?
The InChIKey is MANASOKNXALCDP-CYFREDJKSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15(2)28-24(6,12-11-20(25)29)22(31)27-19(21(30)23(3,4)5)13-16-14-26-18-10-8-7-9-17(16)18/h7-10,14-15,19,26,28H,11-13H2,1-6H3,(H2,25,29)(H,27,31)/t19-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide?
(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide has a molecular weight of 428.58 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide is sourced from PubChem (CID 58592105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).