benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid

C157H187Cl4F3N13O42P7S2 — CID 161162899

IUPACbenzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid
SMILESCCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)C(F)(F)F)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.O=C(NCCCP(=O)(O)O)OCc1ccccc1.O=C(NCCCP(=O)(O)Oc1ccccc1)OCc1ccccc1.O=C(NCCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/2C34H39Cl2N4O7PS.C23H24NO5P.C22H28NO7P.C17H20NO5P.C16H21F3NO6P.C11H16NO5P/c2*1-5-44-33(41)24(4)46-48(43,47-28-10-7-6-8-11-28)17-9-14-38-34(42)45-22-30-39-31(23(2)3)32(40(30)21-25-12-15-37-16-13-25)49-29-19-26(35)18-27(36)20-29;25-23(27-19-20-11-4-1-5-12-20)24-17-10-18-30(26,28-21-13-6-2-7-14-21)29-22-15-8-3-9-16-22;1-3-27-21(24)18(2)29-31(26,30-20-13-8-5-9-14-20)16-10-15-23-22(25)28-17-19-11-6-4-7-12-19;19-17(22-14-15-8-3-1-4-9-15)18-12-7-13-24(20,21)23-16-10-5-2-6-11-16;1-3-24-14(21)12(2)25-27(23,26-13-8-5-4-6-9-13)11-7-10-20-15(22)16(17,18)19;13-11(12-7-4-8-18(14,15)16)17-9-10-5-2-1-3-6-10/h2*6-8,10-13,15-16,18-20,23-24H,5,9,14,17,21-22H2,1-4H3,(H,38,42);1-9,11-16H,10,17-19H2,(H,24,25);4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,23,25);1-6,8-11H,7,12-14H2,(H,18,19)(H,20,21);4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,22);1-3,5-6H,4,7-9H2,(H,12,13)(H2,14,15,16)/t2*24-,48?;;18-,31?;;12-,27?;/m00.0.0./s1
InChIKeyUQDQDGYZLJLCME-KUEXWZOJSA-N
MW3408.03 g/mol
LogP36.07
Rot. Bonds80

About benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid

benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid (PubChem CID 161162899) has the molecular formula C157H187Cl4F3N13O42P7S2 and a molecular weight of 3408.03 g/mol. Its IUPAC name is benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid.

Molecular Properties

Compound Namebenzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid
PubChem CID161162899
Molecular FormulaC157H187Cl4F3N13O42P7S2
Molecular Weight3408.03 g/mol
Exact Mass3403.92
IUPAC Namebenzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid
SMILESCCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)C(F)(F)F)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.O=C(NCCCP(=O)(O)O)OCc1ccccc1.O=C(NCCCP(=O)(O)Oc1ccccc1)OCc1ccccc1.O=C(NCCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/2C34H39Cl2N4O7PS.C23H24NO5P.C22H28NO7P.C17H20NO5P.C16H21F3NO6P.C11H16NO5P/c2*1-5-44-33(41)24(4)46-48(43,47-28-10-7-6-8-11-28)17-9-14-38-34(42)45-22-30-39-31(23(2)3)32(40(30)21-25-12-15-37-16-13-25)49-29-19-26(35)18-27(36)20-29;25-23(27-19-20-11-4-1-5-12-20)24-17-10-18-30(26,28-21-13-6-2-7-14-21)29-22-15-8-3-9-16-22;1-3-27-21(24)18(2)29-31(26,30-20-13-8-5-9-14-20)16-10-15-23-22(25)28-17-19-11-6-4-7-12-19;19-17(22-14-15-8-3-1-4-9-15)18-12-7-13-24(20,21)23-16-10-5-2-6-11-16;1-3-24-14(21)12(2)25-27(23,26-13-8-5-4-6-9-13)11-7-10-20-15(22)16(17,18)19;13-11(12-7-4-8-18(14,15)16)17-9-10-5-2-1-3-6-10/h2*6-8,10-13,15-16,18-20,23-24H,5,9,14,17,21-22H2,1-4H3,(H,38,42);1-9,11-16H,10,17-19H2,(H,24,25);4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,23,25);1-6,8-11H,7,12-14H2,(H,18,19)(H,20,21);4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,22);1-3,5-6H,4,7-9H2,(H,12,13)(H2,14,15,16)/t2*24-,48?;;18-,31?;;12-,27?;/m00.0.0./s1
InChIKeyUQDQDGYZLJLCME-KUEXWZOJSA-N
XLogP36.07
TPSA707.41 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds80
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003408.03
LogP ≤ 536.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid?
The IUPAC name of benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid (CID 161162899) is benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid.
What is the SMILES notation for benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid?
The canonical SMILES for benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid is CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)C(F)(F)F)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.O=C(NCCCP(=O)(O)O)OCc1ccccc1.O=C(NCCCP(=O)(O)Oc1ccccc1)OCc1ccccc1.O=C(NCCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid?
The InChIKey is UQDQDGYZLJLCME-KUEXWZOJSA-N. The full InChI is InChI=1S/2C34H39Cl2N4O7PS.C23H24NO5P.C22H28NO7P.C17H20NO5P.C16H21F3NO6P.C11H16NO5P/c2*1-5-44-33(41)24(4)46-48(43,47-28-10-7-6-8-11-28)17-9-14-38-34(42)45-22-30-39-31(23(2)3)32(40(30)21-25-12-15-37-16-13-25)49-29-19-26(35)18-27(36)20-29;25-23(27-19-20-11-4-1-5-12-20)24-17-10-18-30(26,28-21-13-6-2-7-14-21)29-22-15-8-3-9-16-22;1-3-27-21(24)18(2)29-31(26,30-20-13-8-5-9-14-20)16-10-15-23-22(25)28-17-19-11-6-4-7-12-19;19-17(22-14-15-8-3-1-4-9-15)18-12-7-13-24(20,21)23-16-10-5-2-6-11-16;1-3-24-14(21)12(2)25-27(23,26-13-8-5-4-6-9-13)11-7-10-20-15(22)16(17,18)19;13-11(12-7-4-8-18(14,15)16)17-9-10-5-2-1-3-6-10/h2*6-8,10-13,15-16,18-20,23-24H,5,9,14,17,21-22H2,1-4H3,(H,38,42);1-9,11-16H,10,17-19H2,(H,24,25);4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,23,25);1-6,8-11H,7,12-14H2,(H,18,19)(H,20,21);4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,22);1-3,5-6H,4,7-9H2,(H,12,13)(H2,14,15,16)/t2*24-,48?;;18-,31?;;12-,27?;/m00.0.0./s1.
What are the key properties of benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid?
benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid has a molecular weight of 3408.03 g/mol, XLogP of 36.07, 80 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-diphenoxyphosphorylpropyl)carbamate;bis(ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate);ethyl (2S)-2-[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxypropanoate;ethyl (2S)-2-[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]oxypropanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid;3-(phenylmethoxycarbonylamino)propylphosphonic acid is sourced from PubChem (CID 161162899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).