dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate

C79H97ClF4K2N18O18 — CID 158239092

About dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate

dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate (PubChem CID 158239092) has the molecular formula C79H97ClF4K2N18O18 and a molecular weight of 1777.40 g/mol. Its IUPAC name is dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate
• PubChem CID: 158239092
• Molecular Formula: C79H97ClF4K2N18O18
• Molecular Weight: 1777.40 g/mol
• Exact Mass: 1775.62
• IUPAC Name: dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate
• SMILES: CC(C)(C)OC(=O)NCCCCl.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OCCCNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.O=C1NCCCOc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.O=CO[O-].[2H]CF.[H-].[K+].[K+]
• InChI: InChI=1S/C28H35FN6O6.C21H21FN6O3.C20H20FN5O4.C8H16ClNO2.CH3F.CH2O3.2K.H/c1-5-38-26(36)19-14-32-35-16-22-24(33-23(19)35)34(20-8-6-9-21(20)40-22)15-17-12-18(29)13-31-25(17)39-11-7-10-30-27(37)41-28(2,3)4;22-13-7-12-10-27-15-3-1-4-16(15)31-17-11-28-18(26-19(17)27)14(9-25-28)20(29)23-5-2-6-30-21(12)24-8-13;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-8(2,3)12-7(11)10-6-4-5-9;1-2;2-1-4-3;;;/h12-14,16,20-21H,5-11,15H2,1-4H3,(H,30,37);7-9,11,15-16H,1-6,10H2,(H,23,29);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);4-6H2,1-3H3,(H,10,11);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t20-,21+;15-,16+;14-,15+;;;;;;/m111....../s1/i;;;;1D
• InChIKey: BWMAMZJWCDCJLC-DYWSWGBOSA-M
• XLogP: 3.48
• TPSA: 412.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1777.40
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate?

The IUPAC name of dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate (CID 158239092) is dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate.

What is the SMILES notation for dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate?

The canonical SMILES for dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate is CC(C)(C)OC(=O)NCCCCl.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OCCCNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.O=C1NCCCOc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.O=CO[O-].[2H]CF.[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate?

The InChIKey is BWMAMZJWCDCJLC-DYWSWGBOSA-M. The full InChI is InChI=1S/C28H35FN6O6.C21H21FN6O3.C20H20FN5O4.C8H16ClNO2.CH3F.CH2O3.2K.H/c1-5-38-26(36)19-14-32-35-16-22-24(33-23(19)35)34(20-8-6-9-21(20)40-22)15-17-12-18(29)13-31-25(17)39-11-7-10-30-27(37)41-28(2,3)4;22-13-7-12-10-27-15-3-1-4-16(15)31-17-11-28-18(26-19(17)27)14(9-25-28)20(29)23-5-2-6-30-21(12)24-8-13;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-8(2,3)12-7(11)10-6-4-5-9;1-2;2-1-4-3;;;/h12-14,16,20-21H,5-11,15H2,1-4H3,(H,30,37);7-9,11,15-16H,1-6,10H2,(H,23,29);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);4-6H2,1-3H3,(H,10,11);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t20-,21+;15-,16+;14-,15+;;;;;;/m111....../s1/i;;;;1D;;;;.

What are the key properties of dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate?

dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate has a molecular weight of 1777.40 g/mol, XLogP of 3.48, 17 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;hydride;oxido formate is sourced from PubChem (CID 158239092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).