N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide

C19H30N3O5P — CID 166957884

IUPACN-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide
SMILESC[C@H](NC(=O)CNC(=O)CCC(C)(C)OCP)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H30N3O5P/c1-13(18(26)22-15-6-4-14(11-23)5-7-15)21-17(25)10-20-16(24)8-9-19(2,3)27-12-28/h4-7,13,23H,8-12,28H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyGWSNFVGRBAXXJU-ZDUSSCGKSA-N
MW411.44 g/mol
LogP1.15
Rot. Bonds11

About N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide

N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide (PubChem CID 166957884) has the molecular formula C19H30N3O5P and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide
PubChem CID166957884
Molecular FormulaC19H30N3O5P
Molecular Weight411.44 g/mol
Exact Mass411.19
IUPAC NameN-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide
SMILESC[C@H](NC(=O)CNC(=O)CCC(C)(C)OCP)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H30N3O5P/c1-13(18(26)22-15-6-4-14(11-23)5-7-15)21-17(25)10-20-16(24)8-9-19(2,3)27-12-28/h4-7,13,23H,8-12,28H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyGWSNFVGRBAXXJU-ZDUSSCGKSA-N
XLogP1.15
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane
CID 177242107
fermium;N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dimethyl-4-[2-[2-methyl-1-(oxomethylamino)propan-2-yl]oxyethoxy]butanamide;propane
CID 167449451
N-[2-[[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide;molecular hydrogen;propane
CID 155714678
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
[4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate
CID 178093622
tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 170901229
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
N-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603178
(2S)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 142602499

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide?
The IUPAC name of N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide (CID 166957884) is N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide.
What is the SMILES notation for N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide?
The canonical SMILES for N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide is C[C@H](NC(=O)CNC(=O)CCC(C)(C)OCP)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide?
The InChIKey is GWSNFVGRBAXXJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N3O5P/c1-13(18(26)22-15-6-4-14(11-23)5-7-15)21-17(25)10-20-16(24)8-9-19(2,3)27-12-28/h4-7,13,23H,8-12,28H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)/t13-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide?
N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide has a molecular weight of 411.44 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide is sourced from PubChem (CID 166957884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).