(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide

C34H38N4O6Si — CID 10461622

IUPAC(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](C[Si](O)(O)CN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C34H38N4O6Si/c1-22(2)16-25(20-45(43,44)21-38-33(41)27-13-6-7-14-28(27)34(38)42)31(39)37-30(32(40)36-18-23-10-4-3-5-11-23)17-24-19-35-29-15-9-8-12-26(24)29/h3-15,19,22,25,30,35,43-44H,16-18,20-21H2,1-2H3,(H,36,40)(H,37,39)/t25-,30+/m1/s1
InChIKeyNOKCHLFZWHSCFE-RNAHPLFWSA-N
MW626.79 g/mol
LogP3.44
Rot. Bonds13

About (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide

(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide (PubChem CID 10461622) has the molecular formula C34H38N4O6Si and a molecular weight of 626.79 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide
PubChem CID10461622
Molecular FormulaC34H38N4O6Si
Molecular Weight626.79 g/mol
Exact Mass626.26
IUPAC Name(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](C[Si](O)(O)CN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C34H38N4O6Si/c1-22(2)16-25(20-45(43,44)21-38-33(41)27-13-6-7-14-28(27)34(38)42)31(39)37-30(32(40)36-18-23-10-4-3-5-11-23)17-24-19-35-29-15-9-8-12-26(24)29/h3-15,19,22,25,30,35,43-44H,16-18,20-21H2,1-2H3,(H,36,40)(H,37,39)/t25-,30+/m1/s1
InChIKeyNOKCHLFZWHSCFE-RNAHPLFWSA-N
XLogP3.44
TPSA151.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.79
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 54141469
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
CID 58731562
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 18301272

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide (CID 10461622) is (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide is CC(C)C[C@H](C[Si](O)(O)CN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide?
The InChIKey is NOKCHLFZWHSCFE-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H38N4O6Si/c1-22(2)16-25(20-45(43,44)21-38-33(41)27-13-6-7-14-28(27)34(38)42)31(39)37-30(32(40)36-18-23-10-4-3-5-11-23)17-24-19-35-29-15-9-8-12-26(24)29/h3-15,19,22,25,30,35,43-44H,16-18,20-21H2,1-2H3,(H,36,40)(H,37,39)/t25-,30+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide?
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide has a molecular weight of 626.79 g/mol, XLogP of 3.44, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 10461622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).