[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C36H55N4O15PS — CID 176736325

IUPAC[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C)C(=O)NC3CCC(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)CC3)cc2)C1=O
InChIInChI=1S/C36H55N4O15PS/c1-8-31-26(6)19-40(32(31)41)33(42)37-18-17-27-11-15-30(16-12-27)57(47,48)39(7)34(43)38-29-13-9-28(10-14-29)20-49-23-56(46,52-21-50-35(44)54-24(2)3)53-22-51-36(45)55-25(4)5/h11-12,15-16,24-25,28-29H,8-10,13-14,17-23H2,1-7H3,(H,37,42)(H,38,43)
InChIKeyTYJFGYFWBUWUHA-UHFFFAOYSA-N
MW846.89 g/mol
LogP5.63
Rot. Bonds19

About [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 176736325) has the molecular formula C36H55N4O15PS and a molecular weight of 846.89 g/mol. Its IUPAC name is [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID176736325
Molecular FormulaC36H55N4O15PS
Molecular Weight846.89 g/mol
Exact Mass846.31
IUPAC Name[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C)C(=O)NC3CCC(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)CC3)cc2)C1=O
InChIInChI=1S/C36H55N4O15PS/c1-8-31-26(6)19-40(32(31)41)33(42)37-18-17-27-11-15-30(16-12-27)57(47,48)39(7)34(43)38-29-13-9-28(10-14-29)20-49-23-56(46,52-21-50-35(44)54-24(2)3)53-22-51-36(45)55-25(4)5/h11-12,15-16,24-25,28-29H,8-10,13-14,17-23H2,1-7H3,(H,37,42)(H,38,43)
InChIKeyTYJFGYFWBUWUHA-UHFFFAOYSA-N
XLogP5.63
TPSA231.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 176736325) is [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C)C(=O)NC3CCC(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)CC3)cc2)C1=O.
What is the InChIKey of [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is TYJFGYFWBUWUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N4O15PS/c1-8-31-26(6)19-40(32(31)41)33(42)37-18-17-27-11-15-30(16-12-27)57(47,48)39(7)34(43)38-29-13-9-28(10-14-29)20-49-23-56(46,52-21-50-35(44)54-24(2)3)53-22-51-36(45)55-25(4)5/h11-12,15-16,24-25,28-29H,8-10,13-14,17-23H2,1-7H3,(H,37,42)(H,38,43).
What are the key properties of [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 846.89 g/mol, XLogP of 5.63, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 176736325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).