tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate

C47H48N12O7 — CID 167089692

IUPACtert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate
SMILESCN1c2ccncc2NC(=O)c2nc(cnc2N)-c2ccccc2OCCCC1Nc1ncc2nc1C(=O)Nc1cnccc1OC1CCC(Oc3cccc-2c3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H48N12O7/c1-47(2,3)66-46(62)59-26-29-14-15-39(59)65-28-10-7-9-27(21-28)31-24-52-43(41(53-31)45(61)56-34-23-50-19-17-37(34)64-29)57-38-13-8-20-63-36-12-6-5-11-30(36)32-25-51-42(48)40(54-32)44(60)55-33-22-49-18-16-35(33)58(38)4/h5-7,9-12,16-19,21-25,29,38-39H,8,13-15,20,26H2,1-4H3,(H2,48,51)(H,52,57)(H,55,60)(H,56,61)
InChIKeyYERZCJXCTZIQLZ-UHFFFAOYSA-N
MW892.98 g/mol
LogP7.02
Rot. Bonds2

About tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate

tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate (PubChem CID 167089692) has the molecular formula C47H48N12O7 and a molecular weight of 892.98 g/mol. Its IUPAC name is tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate
PubChem CID167089692
Molecular FormulaC47H48N12O7
Molecular Weight892.98 g/mol
Exact Mass892.38
IUPAC Nametert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate
SMILESCN1c2ccncc2NC(=O)c2nc(cnc2N)-c2ccccc2OCCCC1Nc1ncc2nc1C(=O)Nc1cnccc1OC1CCC(Oc3cccc-2c3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H48N12O7/c1-47(2,3)66-46(62)59-26-29-14-15-39(59)65-28-10-7-9-27(21-28)31-24-52-43(41(53-31)45(61)56-34-23-50-19-17-37(34)64-29)57-38-13-8-20-63-36-12-6-5-11-30(36)32-25-51-42(48)40(54-32)44(60)55-33-22-49-18-16-35(33)58(38)4/h5-7,9-12,16-19,21-25,29,38-39H,8,13-15,20,26H2,1-4H3,(H2,48,51)(H,52,57)(H,55,60)(H,56,61)
InChIKeyYERZCJXCTZIQLZ-UHFFFAOYSA-N
XLogP7.02
TPSA234.06 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate?
The IUPAC name of tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate (CID 167089692) is tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate.
What is the SMILES notation for tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate?
The canonical SMILES for tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate is CN1c2ccncc2NC(=O)c2nc(cnc2N)-c2ccccc2OCCCC1Nc1ncc2nc1C(=O)Nc1cnccc1OC1CCC(Oc3cccc-2c3)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate?
The InChIKey is YERZCJXCTZIQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N12O7/c1-47(2,3)66-46(62)59-26-29-14-15-39(59)65-28-10-7-9-27(21-28)31-24-52-43(41(53-31)45(61)56-34-23-50-19-17-37(34)64-29)57-38-13-8-20-63-36-12-6-5-11-30(36)32-25-51-42(48)40(54-32)44(60)55-33-22-49-18-16-35(33)58(38)4/h5-7,9-12,16-19,21-25,29,38-39H,8,13-15,20,26H2,1-4H3,(H2,48,51)(H,52,57)(H,55,60)(H,56,61).
What are the key properties of tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate?
tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate has a molecular weight of 892.98 g/mol, XLogP of 7.02, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate is sourced from PubChem (CID 167089692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).