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

C23H34N4O3W — CID 158293391

IUPAC(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten
SMILESCC(C)N[C@@H](CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)(C)C.[W]
InChIInChI=1S/C23H34N4O3.W/c1-14(2)26-18(10-11-20(24)28)22(30)27-19(21(29)23(3,4)5)12-15-13-25-17-9-7-6-8-16(15)17;/h6-9,13-14,18-19,25-26H,10-12H2,1-5H3,(H2,24,28)(H,27,30);/t18-,19?;/m0./s1
InChIKeyGLPWSGJVYPAVSO-HMEPSURWSA-N
MW598.39 g/mol
LogP2.44
Rot. Bonds10

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

(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten (PubChem CID 158293391) has the molecular formula C23H34N4O3W and a molecular weight of 598.39 g/mol. Its IUPAC name is (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten.

Molecular Properties

Compound Name(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten
PubChem CID158293391
Molecular FormulaC23H34N4O3W
Molecular Weight598.39 g/mol
Exact Mass598.21
IUPAC Name(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten
SMILESCC(C)N[C@@H](CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)(C)C.[W]
InChIInChI=1S/C23H34N4O3.W/c1-14(2)26-18(10-11-20(24)28)22(30)27-19(21(29)23(3,4)5)12-15-13-25-17-9-7-6-8-16(15)17;/h6-9,13-14,18-19,25-26H,10-12H2,1-5H3,(H2,24,28)(H,27,30);/t18-,19?;/m0./s1
InChIKeyGLPWSGJVYPAVSO-HMEPSURWSA-N
XLogP2.44
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.39
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-[[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-4-(propan-2-ylamino)pentanamide;tungsten
CID 157278886
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
5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18239454
(2S)-N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-methyl-2-(propan-2-ylamino)pentanediamide
CID 58592105
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18301477
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19949027
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19944660
2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18747849
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18239451
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 46851993
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46841085
2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19942189

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten?
The IUPAC name of (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten (CID 158293391) is (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten.
What is the SMILES notation for (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten?
The canonical SMILES for (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten is CC(C)N[C@@H](CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)(C)C.[W].
What is the InChIKey of (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten?
The InChIKey is GLPWSGJVYPAVSO-HMEPSURWSA-N. The full InChI is InChI=1S/C23H34N4O3.W/c1-14(2)26-18(10-11-20(24)28)22(30)27-19(21(29)23(3,4)5)12-15-13-25-17-9-7-6-8-16(15)17;/h6-9,13-14,18-19,25-26H,10-12H2,1-5H3,(H2,24,28)(H,27,30);/t18-,19?;/m0./s1.
What are the key properties of (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten?
(2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten has a molecular weight of 598.39 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]-2-(propan-2-ylamino)pentanediamide;tungsten is sourced from PubChem (CID 158293391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).