bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate

C82H93ClN6O20P2S2 — CID 158589224

IUPACbis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCC[C@H](C)C(=O)O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCC[C@H](C)C(=O)OCOP(=O)(OCc3ccccc3)OCc3ccccc3)S(C)(=O)=O)c(C3CC3)cc12.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H46N3O10PS.C26H31N3O6S.C15H16ClO4P/c1-28-17-19-33(20-18-28)37-36(39(45)42-3)35-24-34(32-21-22-32)38(43-40(35)54-37)44(56(4,48)49)23-11-12-29(2)41(46)50-27-53-55(47,51-25-30-13-7-5-8-14-30)52-26-31-15-9-6-10-16-31;1-15-7-9-18(10-8-15)22-21(24(30)27-3)20-14-19(17-11-12-17)23(28-25(20)35-22)29(36(4,33)34)13-5-6-16(2)26(31)32;16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15/h5-10,13-20,24,29,32H,11-12,21-23,25-27H2,1-4H3,(H,42,45);7-10,14,16-17H,5-6,11-13H2,1-4H3,(H,27,30)(H,31,32);1-10H,11-13H2/t29-;16-;/m00./s1
InChIKeyHUFSUKNAUCQKLM-LPWZSAPJSA-N
MW1644.20 g/mol
LogP17.33
Rot. Bonds37

About bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate

bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate (PubChem CID 158589224) has the molecular formula C82H93ClN6O20P2S2 and a molecular weight of 1644.20 g/mol. Its IUPAC name is bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate.

Molecular Properties

Compound Namebis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate
PubChem CID158589224
Molecular FormulaC82H93ClN6O20P2S2
Molecular Weight1644.20 g/mol
Exact Mass1642.50
IUPAC Namebis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCC[C@H](C)C(=O)O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCC[C@H](C)C(=O)OCOP(=O)(OCc3ccccc3)OCc3ccccc3)S(C)(=O)=O)c(C3CC3)cc12.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H46N3O10PS.C26H31N3O6S.C15H16ClO4P/c1-28-17-19-33(20-18-28)37-36(39(45)42-3)35-24-34(32-21-22-32)38(43-40(35)54-37)44(56(4,48)49)23-11-12-29(2)41(46)50-27-53-55(47,51-25-30-13-7-5-8-14-30)52-26-31-15-9-6-10-16-31;1-15-7-9-18(10-8-15)22-21(24(30)27-3)20-14-19(17-11-12-17)23(28-25(20)35-22)29(36(4,33)34)13-5-6-16(2)26(31)32;16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15/h5-10,13-20,24,29,32H,11-12,21-23,25-27H2,1-4H3,(H,42,45);7-10,14,16-17H,5-6,11-13H2,1-4H3,(H,27,30)(H,31,32);1-10H,11-13H2/t29-;16-;/m00./s1
InChIKeyHUFSUKNAUCQKLM-LPWZSAPJSA-N
XLogP17.33
TPSA338.14 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.20
LogP ≤ 517.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate with MolForge

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Related Compounds

5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575941
6-[5-aminopentyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575944
ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate
CID 58052450
4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium
CID 123536144
6-[4-bromobutyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575876
2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid
CID 58052497
5-cyclopropyl-N-methyl-2-(4-methylphenyl)-6-[methylsulfonyl-[3-(2H-tetrazol-5-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 58052436
5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid
CID 58052526
5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid
CID 58052382
5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 66663894
2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid
CID 122472586
5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 77160025

Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate?
The IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate (CID 158589224) is bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate.
What is the SMILES notation for bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate?
The canonical SMILES for bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCC[C@H](C)C(=O)O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCC[C@H](C)C(=O)OCOP(=O)(OCc3ccccc3)OCc3ccccc3)S(C)(=O)=O)c(C3CC3)cc12.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate?
The InChIKey is HUFSUKNAUCQKLM-LPWZSAPJSA-N. The full InChI is InChI=1S/C41H46N3O10PS.C26H31N3O6S.C15H16ClO4P/c1-28-17-19-33(20-18-28)37-36(39(45)42-3)35-24-34(32-21-22-32)38(43-40(35)54-37)44(56(4,48)49)23-11-12-29(2)41(46)50-27-53-55(47,51-25-30-13-7-5-8-14-30)52-26-31-15-9-6-10-16-31;1-15-7-9-18(10-8-15)22-21(24(30)27-3)20-14-19(17-11-12-17)23(28-25(20)35-22)29(36(4,33)34)13-5-6-16(2)26(31)32;16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15/h5-10,13-20,24,29,32H,11-12,21-23,25-27H2,1-4H3,(H,42,45);7-10,14,16-17H,5-6,11-13H2,1-4H3,(H,27,30)(H,31,32);1-10H,11-13H2/t29-;16-;/m00./s1.
What are the key properties of bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate?
bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate has a molecular weight of 1644.20 g/mol, XLogP of 17.33, 37 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenylmethoxy)phosphoryloxymethyl (2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoate;(2S)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylpentanoic acid;dibenzyl chloromethyl phosphate is sourced from PubChem (CID 158589224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).