[3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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

C74H93FN13O27P — CID 176763313

About [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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 176763313) has the molecular formula C74H93FN13O27P and a molecular weight of 1646.59 g/mol. Its IUPAC name is [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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: 176763313
• Molecular Formula: C74H93FN13O27P
• Molecular Weight: 1646.59 g/mol
• Exact Mass: 1645.60
• IUPAC Name: [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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(OC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@H]3CCOC3=O)NC(=O)CCOCCOCCOCCOCCNC(=O)C(CNC(=O)CCP(=O)(O)O)N3C(=O)C=CC3=O)C(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CO)CC3
• InChI: InChI=1S/C74H93FN13O27P/c1-5-74(46-31-53-64-44(35-87(53)69(100)45(46)38-113-71(74)102)62-48(81-58(93)36-89)13-12-43-40(4)47(75)32-51(84-64)61(43)62)115-73(104)114-37-41-8-10-42(11-9-41)80-65(96)49(7-6-19-78-72(76)103)85-68(99)63(39(2)3)86-66(97)52(33-57(92)82-50-16-22-112-70(50)101)83-56(91)17-21-108-24-26-110-28-29-111-27-25-109-23-20-77-67(98)54(88-59(94)14-15-60(88)95)34-79-55(90)18-30-116(105,106)107/h8-11,14-15,31-32,39,48-50,52,54,63,89H,5-7,12-13,16-30,33-38H2,1-4H3,(H,77,98)(H,79,90)(H,80,96)(H,81,93)(H,82,92)(H,83,91)(H,85,99)(H,86,97)(H3,76,78,103)(H2,105,106,107)/t48-,49-,50-,52-,54?,63-,74-/m0/s1
• InChIKey: ZGVRNPYLSSDXDM-MUHFUPCXSA-N
• XLogP: -1.15
• TPSA: 563.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 43
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.59
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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 176763313) is [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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(OC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@H]3CCOC3=O)NC(=O)CCOCCOCCOCCOCCNC(=O)C(CNC(=O)CCP(=O)(O)O)N3C(=O)C=CC3=O)C(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CO)CC3.

What is the InChIKey of [3-[[(2S)-3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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 ZGVRNPYLSSDXDM-MUHFUPCXSA-N. The full InChI is InChI=1S/C74H93FN13O27P/c1-5-74(46-31-53-64-44(35-87(53)69(100)45(46)38-113-71(74)102)62-48(81-58(93)36-89)13-12-43-40(4)47(75)32-51(84-64)61(43)62)115-73(104)114-37-41-8-10-42(11-9-41)80-65(96)49(7-6-19-78-72(76)103)85-68(99)63(39(2)3)86-66(97)52(33-57(92)82-50-16-22-112-70(50)101)83-56(91)17-21-108-24-26-110-28-29-111-27-25-109-23-20-77-67(98)54(88-59(94)14-15-60(88)95)34-79-55(90)18-30-116(105,106)107/h8-11,14-15,31-32,39,48-50,52,54,63,89H,5-7,12-13,16-30,33-38H2,1-4H3,(H,77,98)(H,79,90)(H,80,96)(H,81,93)(H,82,92)(H,83,91)(H,85,99)(H,86,97)(H3,76,78,103)(H2,105,106,107)/t48-,49-,50-,52-,54?,63-,74-/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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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 1646.59 g/mol, XLogP of -1.15, 43 rotatable bonds, 13 hydrogen bond donors, and 27 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-[[(10S,23S)-10-ethyl-18-fluoro-23-[(2-hydroxyacetyl)amino]-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-10-yl]oxycarbonyloxymethyl]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 176763313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).