bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid

C131H167Cl4F3N15O28P5S2 — CID 158618948

IUPACbis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
SMILESCCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)C(F)(F)F)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.O=C(NCCCP(=O)(O)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/2C36H44Cl2N5O6PS.C24H33N2O6P.C18H26F3N2O5P.C17H20NO5P/c2*1-5-6-18-47-35(44)26(4)42-50(46,49-30-11-8-7-9-12-30)19-10-15-40-36(45)48-24-32-41-33(25(2)3)34(43(32)23-27-13-16-39-17-14-27)51-31-21-28(37)20-29(38)22-31;1-3-4-17-30-23(27)20(2)26-33(29,32-22-14-9-6-10-15-22)18-11-16-25-24(28)31-19-21-12-7-5-8-13-21;1-3-4-12-27-16(24)14(2)23-29(26,28-15-9-6-5-7-10-15)13-8-11-22-17(25)18(19,20)21;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/h2*7-9,11-14,16-17,20-22,25-26H,5-6,10,15,18-19,23-24H2,1-4H3,(H,40,45)(H,42,46);5-10,12-15,20H,3-4,11,16-19H2,1-2H3,(H,25,28)(H,26,29);5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,22,25)(H,23,26);1-6,8-11H,7,12-14H2,(H,18,19)(H,20,21)/t2*26-,50?;20-,33?;14-,29?;/m0000./s1
InChIKeyHXTDWTHXOJROHG-GBDDLJCUSA-N
MW2817.66 g/mol
LogP30.35
Rot. Bonds72

About bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid

bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid (PubChem CID 158618948) has the molecular formula C131H167Cl4F3N15O28P5S2 and a molecular weight of 2817.66 g/mol. Its IUPAC name is bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid.

Molecular Properties

Compound Namebis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
PubChem CID158618948
Molecular FormulaC131H167Cl4F3N15O28P5S2
Molecular Weight2817.66 g/mol
Exact Mass2813.89
IUPAC Namebis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
SMILESCCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)C(F)(F)F)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.O=C(NCCCP(=O)(O)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/2C36H44Cl2N5O6PS.C24H33N2O6P.C18H26F3N2O5P.C17H20NO5P/c2*1-5-6-18-47-35(44)26(4)42-50(46,49-30-11-8-7-9-12-30)19-10-15-40-36(45)48-24-32-41-33(25(2)3)34(43(32)23-27-13-16-39-17-14-27)51-31-21-28(37)20-29(38)22-31;1-3-4-17-30-23(27)20(2)26-33(29,32-22-14-9-6-10-15-22)18-11-16-25-24(28)31-19-21-12-7-5-8-13-21;1-3-4-12-27-16(24)14(2)23-29(26,28-15-9-6-5-7-10-15)13-8-11-22-17(25)18(19,20)21;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/h2*7-9,11-14,16-17,20-22,25-26H,5-6,10,15,18-19,23-24H2,1-4H3,(H,40,45)(H,42,46);5-10,12-15,20H,3-4,11,16-19H2,1-2H3,(H,25,28)(H,26,29);5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,22,25)(H,23,26);1-6,8-11H,7,12-14H2,(H,18,19)(H,20,21)/t2*26-,50?;20-,33?;14-,29?;/m0000./s1
InChIKeyHXTDWTHXOJROHG-GBDDLJCUSA-N
XLogP30.35
TPSA548.89 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds72
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002817.66
LogP ≤ 530.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

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 bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The IUPAC name of bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid (CID 158618948) is bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid.
What is the SMILES notation for bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The canonical SMILES for bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid is CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)C(F)(F)F)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.O=C(NCCCP(=O)(O)Oc1ccccc1)OCc1ccccc1.
What is the InChIKey of bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The InChIKey is HXTDWTHXOJROHG-GBDDLJCUSA-N. The full InChI is InChI=1S/2C36H44Cl2N5O6PS.C24H33N2O6P.C18H26F3N2O5P.C17H20NO5P/c2*1-5-6-18-47-35(44)26(4)42-50(46,49-30-11-8-7-9-12-30)19-10-15-40-36(45)48-24-32-41-33(25(2)3)34(43(32)23-27-13-16-39-17-14-27)51-31-21-28(37)20-29(38)22-31;1-3-4-17-30-23(27)20(2)26-33(29,32-22-14-9-6-10-15-22)18-11-16-25-24(28)31-19-21-12-7-5-8-13-21;1-3-4-12-27-16(24)14(2)23-29(26,28-15-9-6-5-7-10-15)13-8-11-22-17(25)18(19,20)21;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/h2*7-9,11-14,16-17,20-22,25-26H,5-6,10,15,18-19,23-24H2,1-4H3,(H,40,45)(H,42,46);5-10,12-15,20H,3-4,11,16-19H2,1-2H3,(H,25,28)(H,26,29);5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,22,25)(H,23,26);1-6,8-11H,7,12-14H2,(H,18,19)(H,20,21)/t2*26-,50?;20-,33?;14-,29?;/m0000./s1.
What are the key properties of bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid has a molecular weight of 2817.66 g/mol, XLogP of 30.35, 72 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid is sourced from PubChem (CID 158618948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).