[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite

C21H34N3O6P — CID 145413237

IUPAC[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite
SMILESCCCCCC(=O)NC(Cc1ccc(OP(O)O)cc1)C(=O)NC(C(N)=O)C(C)CC
InChIInChI=1S/C21H34N3O6P/c1-4-6-7-8-18(25)23-17(21(27)24-19(20(22)26)14(3)5-2)13-15-9-11-16(12-10-15)30-31(28)29/h9-12,14,17,19,28-29H,4-8,13H2,1-3H3,(H2,22,26)(H,23,25)(H,24,27)
InChIKeyYQBLTKMRVDSOIU-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.90
Rot. Bonds14

About [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite

[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite (PubChem CID 145413237) has the molecular formula C21H34N3O6P and a molecular weight of 455.49 g/mol. Its IUPAC name is [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite
PubChem CID145413237
Molecular FormulaC21H34N3O6P
Molecular Weight455.49 g/mol
Exact Mass455.22
IUPAC Name[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite
SMILESCCCCCC(=O)NC(Cc1ccc(OP(O)O)cc1)C(=O)NC(C(N)=O)C(C)CC
InChIInChI=1S/C21H34N3O6P/c1-4-6-7-8-18(25)23-17(21(27)24-19(20(22)26)14(3)5-2)13-15-9-11-16(12-10-15)30-31(28)29/h9-12,14,17,19,28-29H,4-8,13H2,1-3H3,(H2,22,26)(H,23,25)(H,24,27)
InChIKeyYQBLTKMRVDSOIU-UHFFFAOYSA-N
XLogP1.90
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
CID 170568944
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812
[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate
CID 171318009
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide
CID 145413225
(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium
CID 163916019
[4-[3-[[1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 156688455
N-[2-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]tetradecanamide
CID 10418748
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 21158243
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
[4-[3-[[1-[(6-amino-3,5,5-trimethyl-6-oxohexan-3-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
CID 145413234

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite?
The IUPAC name of [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite (CID 145413237) is [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite?
The canonical SMILES for [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite is CCCCCC(=O)NC(Cc1ccc(OP(O)O)cc1)C(=O)NC(C(N)=O)C(C)CC.
What is the InChIKey of [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite?
The InChIKey is YQBLTKMRVDSOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O6P/c1-4-6-7-8-18(25)23-17(21(27)24-19(20(22)26)14(3)5-2)13-15-9-11-16(12-10-15)30-31(28)29/h9-12,14,17,19,28-29H,4-8,13H2,1-3H3,(H2,22,26)(H,23,25)(H,24,27).
What are the key properties of [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite?
[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite has a molecular weight of 455.49 g/mol, XLogP of 1.90, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 145413237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).