ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

C32H34N7O7P — CID 66828203

IUPACethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C32H34N7O7P/c1-3-43-31(41)25(15-21-16-35-24-12-8-7-11-23(21)24)38-47(42,46-22-9-5-4-6-10-22)44-17-27-29(40)20(2)32(18-33,45-27)28-14-13-26-30(34)36-19-37-39(26)28/h4-14,16,19-20,25,27,29,35,40H,3,15,17H2,1-2H3,(H,38,42)(H2,34,36,37)/t20-,25-,27+,29-,32+,47?/m0/s1
InChIKeyZUXZUELAQSDZCA-ZMBYKSGRSA-N
MW659.64 g/mol
LogP3.88
Rot. Bonds12

About ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 66828203) has the molecular formula C32H34N7O7P and a molecular weight of 659.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID66828203
Molecular FormulaC32H34N7O7P
Molecular Weight659.64 g/mol
Exact Mass659.23
IUPAC Nameethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C32H34N7O7P/c1-3-43-31(41)25(15-21-16-35-24-12-8-7-11-23(21)24)38-47(42,46-22-9-5-4-6-10-22)44-17-27-29(40)20(2)32(18-33,45-27)28-14-13-26-30(34)36-19-37-39(26)28/h4-14,16,19-20,25,27,29,35,40H,3,15,17H2,1-2H3,(H,38,42)(H2,34,36,37)/t20-,25-,27+,29-,32+,47?/m0/s1
InChIKeyZUXZUELAQSDZCA-ZMBYKSGRSA-N
XLogP3.88
TPSA199.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (CID 66828203) is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ZUXZUELAQSDZCA-ZMBYKSGRSA-N. The full InChI is InChI=1S/C32H34N7O7P/c1-3-43-31(41)25(15-21-16-35-24-12-8-7-11-23(21)24)38-47(42,46-22-9-5-4-6-10-22)44-17-27-29(40)20(2)32(18-33,45-27)28-14-13-26-30(34)36-19-37-39(26)28/h4-14,16,19-20,25,27,29,35,40H,3,15,17H2,1-2H3,(H,38,42)(H2,34,36,37)/t20-,25-,27+,29-,32+,47?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 659.64 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 66828203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).