ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate

C28H37N8O6PS — CID 130324763

IUPACethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(COC)N(c1ccc(C)c(S(N)(=O)=O)c1)c1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIInChI=1S/C28H37N8O6PS/c1-8-42-27(37)19(3)33-43(38,17-41-7)36(22-10-9-18(2)25(16-22)44(29,39)40)28-30-14-13-26(31-28)34(5)21-11-12-23-20(4)35(6)32-24(23)15-21/h9-16,19H,8,17H2,1-7H3,(H,33,38)(H2,29,39,40)/t19-,43?/m0/s1
InChIKeyGBQRONSOCPYFDH-UHHUWSAMSA-N
MW644.70 g/mol
LogP3.87
Rot. Bonds12

About ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate

ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324763) has the molecular formula C28H37N8O6PS and a molecular weight of 644.70 g/mol. Its IUPAC name is ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324763
Molecular FormulaC28H37N8O6PS
Molecular Weight644.70 g/mol
Exact Mass644.23
IUPAC Nameethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(COC)N(c1ccc(C)c(S(N)(=O)=O)c1)c1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIInChI=1S/C28H37N8O6PS/c1-8-42-27(37)19(3)33-43(38,17-41-7)36(22-10-9-18(2)25(16-22)44(29,39)40)28-30-14-13-26(31-28)34(5)21-11-12-23-20(4)35(6)32-24(23)15-21/h9-16,19H,8,17H2,1-7H3,(H,33,38)(H2,29,39,40)/t19-,43?/m0/s1
InChIKeyGBQRONSOCPYFDH-UHHUWSAMSA-N
XLogP3.87
TPSA174.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324763) is ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(COC)N(c1ccc(C)c(S(N)(=O)=O)c1)c1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1.
What is the InChIKey of ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is GBQRONSOCPYFDH-UHHUWSAMSA-N. The full InChI is InChI=1S/C28H37N8O6PS/c1-8-42-27(37)19(3)33-43(38,17-41-7)36(22-10-9-18(2)25(16-22)44(29,39)40)28-30-14-13-26(31-28)34(5)21-11-12-23-20(4)35(6)32-24(23)15-21/h9-16,19H,8,17H2,1-7H3,(H,33,38)(H2,29,39,40)/t19-,43?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 644.70 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).