[19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide

C76H86B2ClN11O22 — CID 91381229

About [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide

[19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide (PubChem CID 91381229) has the molecular formula C76H86B2ClN11O22 and a molecular weight of 1562.66 g/mol. Its IUPAC name is [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide
• PubChem CID: 91381229
• Molecular Formula: C76H86B2ClN11O22
• Molecular Weight: 1562.66 g/mol
• Exact Mass: 1561.58
• IUPAC Name: [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide
• SMILES: C#CCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.CCc1c2c(nc3ccc(OB(C)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)Cl.CCc1c2c(nc3ccc(OB(C)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OCC(NC(=O)COCC(=O)NCCOCCN=[N+]=[N-])C(C)C
• InChI: InChI=1S/C37H46BN7O12.C24H22BClN2O7.C15H18N2O3/c1-6-23-24-14-22(57-38(5)51)8-9-28(24)43-33-25(23)16-45-30(33)15-27-26(34(45)48)17-54-35(49)37(27,7-2)56-36(50)55-18-29(21(3)4)42-32(47)20-53-19-31(46)40-10-12-52-13-11-41-44-39;1-4-13-14-8-12(35-25(3)32)6-7-18(14)27-20-15(13)10-28-19(20)9-17-16(21(28)29)11-33-22(30)24(17,5-2)34-23(26)31;1-2-9-16-15(20)12-5-3-11(4-6-12)10-17-13(18)7-8-14(17)19/h8-9,14-15,21,29,51H,6-7,10-13,16-20H2,1-5H3,(H,40,46)(H,42,47);6-9,32H,4-5,10-11H2,1-3H3;1,7-8,11-12H,3-6,9-10H2,(H,16,20)
• InChIKey: JKNWKWJFRZYVKK-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 435.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.66
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?

The IUPAC name of [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide (CID 91381229) is [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide.

What is the SMILES notation for [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?

The canonical SMILES for [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide is C#CCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.CCc1c2c(nc3ccc(OB(C)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)Cl.CCc1c2c(nc3ccc(OB(C)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OCC(NC(=O)COCC(=O)NCCOCCN=[N+]=[N-])C(C)C.

What is the InChIKey of [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?

The InChIKey is JKNWKWJFRZYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46BN7O12.C24H22BClN2O7.C15H18N2O3/c1-6-23-24-14-22(57-38(5)51)8-9-28(24)43-33-25(23)16-45-30(33)15-27-26(34(45)48)17-54-35(49)37(27,7-2)56-36(50)55-18-29(21(3)4)42-32(47)20-53-19-31(46)40-10-12-52-13-11-41-44-39;1-4-13-14-8-12(35-25(3)32)6-7-18(14)27-20-15(13)10-28-19(20)9-17-16(21(28)29)11-33-22(30)24(17,5-2)34-23(26)31;1-2-9-16-15(20)12-5-3-11(4-6-12)10-17-13(18)7-8-14(17)19/h8-9,14-15,21,29,51H,6-7,10-13,16-20H2,1-5H3,(H,40,46)(H,42,47);6-9,32H,4-5,10-11H2,1-3H3;1,7-8,11-12H,3-6,9-10H2,(H,16,20).

What are the key properties of [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?

[19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide has a molecular weight of 1562.66 g/mol, XLogP of 6.87, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutoxy]carbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-methylborinic acid;(19-carbonochloridoyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy-methylborinic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide is sourced from PubChem (CID 91381229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).