[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C23H31N4O16P3 — CID 90449208

IUPAC[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(CCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C23H31N4O16P3/c24-17(10-15-6-2-1-3-7-15)23(30)25-20(41-45(36,37)43-46(38,39)42-44(33,34)35)9-5-4-8-16-11-21(27(31)32)26(13-16)22-12-18(29)19(14-28)40-22/h1-3,6-7,11,13,17-20,22,28-29H,5,9-10,12,14,24H2,(H,25,30)(H,36,37)(H,38,39)(H2,33,34,35)/t17-,18-,19+,20?,22+/m0/s1
InChIKeyAGYPHRUQJASMGJ-JGQQHMNPSA-N
MW712.43 g/mol
LogP0.52
Rot. Bonds15

About [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90449208) has the molecular formula C23H31N4O16P3 and a molecular weight of 712.43 g/mol. Its IUPAC name is [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90449208
Molecular FormulaC23H31N4O16P3
Molecular Weight712.43 g/mol
Exact Mass712.09
IUPAC Name[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(CCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C23H31N4O16P3/c24-17(10-15-6-2-1-3-7-15)23(30)25-20(41-45(36,37)43-46(38,39)42-44(33,34)35)9-5-4-8-16-11-21(27(31)32)26(13-16)22-12-18(29)19(14-28)40-22/h1-3,6-7,11,13,17-20,22,28-29H,5,9-10,12,14,24H2,(H,25,30)(H,36,37)(H,38,39)(H2,33,34,35)/t17-,18-,19+,20?,22+/m0/s1
InChIKeyAGYPHRUQJASMGJ-JGQQHMNPSA-N
XLogP0.52
TPSA312.70 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.43
LogP ≤ 50.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90449208) is [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is N[C@@H](Cc1ccccc1)C(=O)NC(CCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is AGYPHRUQJASMGJ-JGQQHMNPSA-N. The full InChI is InChI=1S/C23H31N4O16P3/c24-17(10-15-6-2-1-3-7-15)23(30)25-20(41-45(36,37)43-46(38,39)42-44(33,34)35)9-5-4-8-16-11-21(27(31)32)26(13-16)22-12-18(29)19(14-28)40-22/h1-3,6-7,11,13,17-20,22,28-29H,5,9-10,12,14,24H2,(H,25,30)(H,36,37)(H,38,39)(H2,33,34,35)/t17-,18-,19+,20?,22+/m0/s1.
What are the key properties of [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 712.43 g/mol, XLogP of 0.52, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90449208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).