tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium

C61H72FN9O19P+ — CID 159925649

About tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium

tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium (PubChem CID 159925649) has the molecular formula C61H72FN9O19P+ and a molecular weight of 1285.26 g/mol. Its IUPAC name is tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium.

Molecular Properties

• Compound Name: tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium
• PubChem CID: 159925649
• Molecular Formula: C61H72FN9O19P+
• Molecular Weight: 1285.26 g/mol
• Exact Mass: 1284.47
• IUPAC Name: tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC([P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O)=C1O)CC3
• InChI: InChI=1S/C61H71FN9O19P/c1-3-61(88)38-23-43-56-36(29-71(43)58(85)37(38)30-90-60(61)87)55-40(14-13-35-33(2)39(62)24-41(69-56)54(35)55)67-49(76)31-89-32-66-47(74)27-65-57(84)42(22-34-10-6-4-7-11-34)68-48(75)28-64-46(73)26-63-45(72)12-8-5-9-18-70-50(77)25-44(59(70)86)91(19-15-51(78)79,20-16-52(80)81)21-17-53(82)83/h4,6-7,10-11,23-24,40,42,88H,3,5,8-9,12-22,25-32H2,1-2H3,(H9-,63,64,65,66,67,68,72,73,74,75,76,78,79,80,81,82,83,84,86)/p+1/t40-,42?,61-/m0/s1
• InChIKey: NYZBLIHIRFKUCZ-CMACAGKYSA-O
• XLogP: 1.76
• TPSA: 417.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.26
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium?

The IUPAC name of tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium (CID 159925649) is tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium.

What is the SMILES notation for tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium?

The canonical SMILES for tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC([P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O)=C1O)CC3.

What is the InChIKey of tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium?

The InChIKey is NYZBLIHIRFKUCZ-CMACAGKYSA-O. The full InChI is InChI=1S/C61H71FN9O19P/c1-3-61(88)38-23-43-56-36(29-71(43)58(85)37(38)30-90-60(61)87)55-40(14-13-35-33(2)39(62)24-41(69-56)54(35)55)67-49(76)31-89-32-66-47(74)27-65-57(84)42(22-34-10-6-4-7-11-34)68-48(75)28-64-46(73)26-63-45(72)12-8-5-9-18-70-50(77)25-44(59(70)86)91(19-15-51(78)79,20-16-52(80)81)21-17-53(82)83/h4,6-7,10-11,23-24,40,42,88H,3,5,8-9,12-22,25-32H2,1-2H3,(H9-,63,64,65,66,67,68,72,73,74,75,76,78,79,80,81,82,83,84,86)/p+1/t40-,42?,61-/m0/s1.

What are the key properties of tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium?

tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium has a molecular weight of 1285.26 g/mol, XLogP of 1.76, 32 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-carboxyethyl)-[1-[6-[[2-[[2-[[1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-5-hydroxy-2-oxo-3H-pyrrol-4-yl]phosphanium is sourced from PubChem (CID 159925649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).