4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid

C43H46F4N3O10P2+ — CID 154659168

About 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid

4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid (PubChem CID 154659168) has the molecular formula C43H46F4N3O10P2+ and a molecular weight of 902.79 g/mol. Its IUPAC name is 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid
• PubChem CID: 154659168
• Molecular Formula: C43H46F4N3O10P2+
• Molecular Weight: 902.79 g/mol
• Exact Mass: 902.26
• IUPAC Name: 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid
• SMILES: CN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1COP(O)O)CCC[N+]=4C(C)(C)C=C3COP(O)O
• InChI: InChI=1S/C43H45F4N3O10P2/c1-42(2)17-21(19-58-61(54)55)25-15-27-30(31-32(34(45)36(47)35(46)33(31)44)41(53)48(5)12-8-11-29(51)52)28-16-26-22(20-59-62(56)57)18-43(3,4)50-14-7-10-24(38(26)50)40(28)60-39(27)23-9-6-13-49(42)37(23)25/h15-18,54-57H,6-14,19-20H2,1-5H3/p+1
• InChIKey: RTHNNEUZAJOHDY-UHFFFAOYSA-O
• XLogP: 5.53
• TPSA: 172.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid?

The IUPAC name of 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid (CID 154659168) is 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1COP(O)O)CCC[N+]=4C(C)(C)C=C3COP(O)O.

What is the InChIKey of 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid?

The InChIKey is RTHNNEUZAJOHDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H45F4N3O10P2/c1-42(2)17-21(19-58-61(54)55)25-15-27-30(31-32(34(45)36(47)35(46)33(31)44)41(53)48(5)12-8-11-29(51)52)28-16-26-22(20-59-62(56)57)18-43(3,4)50-14-7-10-24(38(26)50)40(28)60-39(27)23-9-6-13-49(42)37(23)25/h15-18,54-57H,6-14,19-20H2,1-5H3/p+1.

What are the key properties of 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid?

4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid has a molecular weight of 902.79 g/mol, XLogP of 5.53, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[12,20-bis(dihydroxyphosphanyloxymethyl)-10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 154659168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).