[3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid

C87H109FN15O28P — CID 176763481

About [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid

[3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 176763481) has the molecular formula C87H109FN15O28P and a molecular weight of 1862.88 g/mol. Its IUPAC name is [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 176763481
• Molecular Formula: C87H109FN15O28P
• Molecular Weight: 1862.88 g/mol
• Exact Mass: 1861.73
• IUPAC Name: [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)Cc1cccc(OC(=O)N(C)CC2CCCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@H]4CCOC4=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CNC(=O)CCP(=O)(O)O)N4C(=O)C=CC4=O)C(C)C)cc2)c1)CC3
• InChI: InChI=1S/C87H109FN15O28P/c1-6-87(120)58-40-65-76-56(45-102(65)81(114)57(58)47-129-83(87)116)74-60(19-18-55-49(4)59(88)41-63(97-76)73(55)74)94-69(106)39-51-10-7-12-54(38-51)131-85(118)100(5)44-53-11-9-27-101(53)86(119)130-46-50-14-16-52(17-15-50)93-77(110)61(13-8-25-91-84(89)117)98-80(113)75(48(2)3)99-78(111)64(42-70(107)95-62-22-29-128-82(62)115)96-68(105)23-28-124-31-33-126-35-36-127-34-32-125-30-26-90-79(112)66(103-71(108)20-21-72(103)109)43-92-67(104)24-37-132(121,122)123/h7,10,12,14-17,20-21,38,40-41,48,53,60-62,64,66,75,120H,6,8-9,11,13,18-19,22-37,39,42-47H2,1-5H3,(H,90,112)(H,92,104)(H,93,110)(H,94,106)(H,95,107)(H,96,105)(H,98,113)(H,99,111)(H3,89,91,117)(H2,121,122,123)/t53?,60-,61-,62-,64-,66-,75-,87-/m0/s1
• InChIKey: MRBMLLSZLSDHQV-LGAWVAOKSA-N
• XLogP: 0.97
• TPSA: 586.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.88
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid (CID 176763481) is [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)Cc1cccc(OC(=O)N(C)CC2CCCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@H]4CCOC4=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CNC(=O)CCP(=O)(O)O)N4C(=O)C=CC4=O)C(C)C)cc2)c1)CC3.

What is the InChIKey of [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is MRBMLLSZLSDHQV-LGAWVAOKSA-N. The full InChI is InChI=1S/C87H109FN15O28P/c1-6-87(120)58-40-65-76-56(45-102(65)81(114)57(58)47-129-83(87)116)74-60(19-18-55-49(4)59(88)41-63(97-76)73(55)74)94-69(106)39-51-10-7-12-54(38-51)131-85(118)100(5)44-53-11-9-27-101(53)86(119)130-46-50-14-16-52(17-15-50)93-77(110)61(13-8-25-91-84(89)117)98-80(113)75(48(2)3)99-78(111)64(42-70(107)95-62-22-29-128-82(62)115)96-68(105)23-28-124-31-33-126-35-36-127-34-32-125-30-26-90-79(112)66(103-71(108)20-21-72(103)109)43-92-67(104)24-37-132(121,122)123/h7,10,12,14-17,20-21,38,40-41,48,53,60-62,64,66,75,120H,6,8-9,11,13,18-19,22-37,39,42-47H2,1-5H3,(H,90,112)(H,92,104)(H,93,110)(H,94,106)(H,95,107)(H,96,105)(H,98,113)(H,99,111)(H3,89,91,117)(H2,121,122,123)/t53?,60-,61-,62-,64-,66-,75-,87-/m0/s1.

What are the key properties of [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid?

[3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 1862.88 g/mol, XLogP of 0.97, 46 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[[3-[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-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carbonyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 176763481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).