benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C20H31N4O8P — CID 54047894

IUPACbenzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOP(=O)(OC)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H31N4O8P/c1-13(18(26)23-14(2)19(27)24-15(3)33(29,30-4)31-5)22-17(25)11-21-20(28)32-12-16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3,(H,21,28)(H,22,25)(H,23,26)(H,24,27)/t13-,14-,15+/m0/s1
InChIKeyLQVJDUNXERNZSP-SOUVJXGZSA-N
MW486.46 g/mol
LogP0.87
Rot. Bonds12

About benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 54047894) has the molecular formula C20H31N4O8P and a molecular weight of 486.46 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID54047894
Molecular FormulaC20H31N4O8P
Molecular Weight486.46 g/mol
Exact Mass486.19
IUPAC Namebenzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOP(=O)(OC)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H31N4O8P/c1-13(18(26)23-14(2)19(27)24-15(3)33(29,30-4)31-5)22-17(25)11-21-20(28)32-12-16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3,(H,21,28)(H,22,25)(H,23,26)(H,24,27)/t13-,14-,15+/m0/s1
InChIKeyLQVJDUNXERNZSP-SOUVJXGZSA-N
XLogP0.87
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
CID 10628832
[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate
CID 90019329
1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
CID 90019938
(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
CID 5492457
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid
CID 162624153
(2S)-N-[(1R)-1-di(propan-2-yloxy)phosphorylethyl]-2-[(2-phenylacetyl)amino]propanamide
CID 7034746
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 54047894) is benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is COP(=O)(OC)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is LQVJDUNXERNZSP-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H31N4O8P/c1-13(18(26)23-14(2)19(27)24-15(3)33(29,30-4)31-5)22-17(25)11-21-20(28)32-12-16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3,(H,21,28)(H,22,25)(H,23,26)(H,24,27)/t13-,14-,15+/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 486.46 g/mol, XLogP of 0.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54047894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).