4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide

C29H41FN6O5P2 — CID 87963383

IUPAC4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
SMILESCCNP(=O)(NCC)C(OP1(=O)N[C@@H](C)[C@H](C)N1)c1ccc(C(=O)N(C)CCc2nc(-c3ccccc3)oc2C)c(F)c1
InChIInChI=1S/C29H41FN6O5P2/c1-7-31-42(38,32-8-2)29(41-43(39)34-19(3)20(4)35-43)23-14-15-24(25(30)18-23)28(37)36(6)17-16-26-21(5)40-27(33-26)22-12-10-9-11-13-22/h9-15,18-20,29H,7-8,16-17H2,1-6H3,(H2,31,32,38)(H2,34,35,39)/t19-,20-,29?/m0/s1
InChIKeyKVBXNGXMFLEEFI-OCGDJMBTSA-N
MW634.63 g/mol
LogP5.61
Rot. Bonds13

About 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide

4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide (PubChem CID 87963383) has the molecular formula C29H41FN6O5P2 and a molecular weight of 634.63 g/mol. Its IUPAC name is 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
PubChem CID87963383
Molecular FormulaC29H41FN6O5P2
Molecular Weight634.63 g/mol
Exact Mass634.26
IUPAC Name4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
SMILESCCNP(=O)(NCC)C(OP1(=O)N[C@@H](C)[C@H](C)N1)c1ccc(C(=O)N(C)CCc2nc(-c3ccccc3)oc2C)c(F)c1
InChIInChI=1S/C29H41FN6O5P2/c1-7-31-42(38,32-8-2)29(41-43(39)34-19(3)20(4)35-43)23-14-15-24(25(30)18-23)28(37)36(6)17-16-26-21(5)40-27(33-26)22-12-10-9-11-13-22/h9-15,18-20,29H,7-8,16-17H2,1-6H3,(H2,31,32,38)(H2,34,35,39)/t19-,20-,29?/m0/s1
InChIKeyKVBXNGXMFLEEFI-OCGDJMBTSA-N
XLogP5.61
TPSA137.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide with MolForge

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Related Compounds

[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid
CID 87962891
5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 87966465
[diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid
CID 87962376
2-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-5-phenylbenzamide
CID 166367592
3-fluoro-5-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 146126713
N-[2-(dimethylamino)-2-phenylethyl]-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110620881
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylbenzamide
CID 150767795
N-[2-[[(2R)-butan-2-yl]-methylamino]ethyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 95167723
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 11656523
2,5,6-trimethyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyridine-3-carboxamide
CID 166296297

Frequently Asked Questions

What is the IUPAC name of 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
The IUPAC name of 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide (CID 87963383) is 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide is CCNP(=O)(NCC)C(OP1(=O)N[C@@H](C)[C@H](C)N1)c1ccc(C(=O)N(C)CCc2nc(-c3ccccc3)oc2C)c(F)c1.
What is the InChIKey of 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
The InChIKey is KVBXNGXMFLEEFI-OCGDJMBTSA-N. The full InChI is InChI=1S/C29H41FN6O5P2/c1-7-31-42(38,32-8-2)29(41-43(39)34-19(3)20(4)35-43)23-14-15-24(25(30)18-23)28(37)36(6)17-16-26-21(5)40-27(33-26)22-12-10-9-11-13-22/h9-15,18-20,29H,7-8,16-17H2,1-6H3,(H2,31,32,38)(H2,34,35,39)/t19-,20-,29?/m0/s1.
What are the key properties of 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide has a molecular weight of 634.63 g/mol, XLogP of 5.61, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 87963383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).