benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate

C26H34N3O6P — CID 134929256

IUPACbenzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCOP(=O)(OCC)C(C)NC(=O)C(Cc1cc2ccccc2[nH]1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N3O6P/c1-5-34-36(32,35-6-2)19(3)27-25(30)24(17-22-16-21-14-10-11-15-23(21)28-22)29(4)26(31)33-18-20-12-8-7-9-13-20/h7-16,19,24,28H,5-6,17-18H2,1-4H3,(H,27,30)
InChIKeyHBWMITIIKNGOIZ-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.08
Rot. Bonds12

About benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 134929256) has the molecular formula C26H34N3O6P and a molecular weight of 515.55 g/mol. Its IUPAC name is benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID134929256
Molecular FormulaC26H34N3O6P
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC Namebenzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCOP(=O)(OCC)C(C)NC(=O)C(Cc1cc2ccccc2[nH]1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N3O6P/c1-5-34-36(32,35-6-2)19(3)27-25(30)24(17-22-16-21-14-10-11-15-23(21)28-22)29(4)26(31)33-18-20-12-8-7-9-13-20/h7-16,19,24,28H,5-6,17-18H2,1-4H3,(H,27,30)
InChIKeyHBWMITIIKNGOIZ-UHFFFAOYSA-N
XLogP5.08
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
CID 118728024
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(1H-indol-2-yl)-2-methylpropanamide
CID 19047777
benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 10686964
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate
CID 170025059
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 134929256) is benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate is CCOP(=O)(OCC)C(C)NC(=O)C(Cc1cc2ccccc2[nH]1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is HBWMITIIKNGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N3O6P/c1-5-34-36(32,35-6-2)19(3)27-25(30)24(17-22-16-21-14-10-11-15-23(21)28-22)29(4)26(31)33-18-20-12-8-7-9-13-20/h7-16,19,24,28H,5-6,17-18H2,1-4H3,(H,27,30).
What are the key properties of benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 515.55 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134929256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).