tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)

C65H80N18O11 — CID 165055678

About tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)

tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one) (PubChem CID 165055678) has the molecular formula C65H80N18O11 and a molecular weight of 1289.47 g/mol. Its IUPAC name is tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one).

Molecular Properties

• Compound Name: tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)
• PubChem CID: 165055678
• Molecular Formula: C65H80N18O11
• Molecular Weight: 1289.47 g/mol
• Exact Mass: 1288.63
• IUPAC Name: tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)
• SMILES: CNc1cc2nc3c(cnn13)C(=O)N[C@@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@@H](C)C(C)OCc1ccc(OC)c(c1)N2.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)N[C@@H](C)C(C)OC2
• InChI: InChI=1S/C25H32N6O5.2C20H24N6O3/c1-14-15(2)35-13-16-8-9-19(34-7)18(10-16)28-20-11-21(30(6)24(33)36-25(3,4)5)31-22(29-20)17(12-26-31)23(32)27-14;2*1-11-12(2)29-10-13-5-6-16(28-4)15(7-13)24-17-8-18(21-3)26-19(25-17)14(9-22-26)20(27)23-11/h8-12,14-15H,13H2,1-7H3,(H,27,32)(H,28,29);2*5-9,11-12,21H,10H2,1-4H3,(H,23,27)(H,24,25)/t14-,15?;2*11-,12?/m000/s1
• InChIKey: QJIJWIKSUYCEHI-RWJQNWPASA-N
• XLogP: 9.01
• TPSA: 322.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1289.47
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)?

The IUPAC name of tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one) (CID 165055678) is tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one).

What is the SMILES notation for tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)?

The canonical SMILES for tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one) is CNc1cc2nc3c(cnn13)C(=O)N[C@@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@@H](C)C(C)OCc1ccc(OC)c(c1)N2.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)N[C@@H](C)C(C)OC2.

What is the InChIKey of tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)?

The InChIKey is QJIJWIKSUYCEHI-RWJQNWPASA-N. The full InChI is InChI=1S/C25H32N6O5.2C20H24N6O3/c1-14-15(2)35-13-16-8-9-19(34-7)18(10-16)28-20-11-21(30(6)24(33)36-25(3,4)5)31-22(29-20)17(12-26-31)23(32)27-14;2*1-11-12(2)29-10-13-5-6-16(28-4)15(7-13)24-17-8-18(21-3)26-19(25-17)14(9-22-26)20(27)23-11/h8-12,14-15H,13H2,1-7H3,(H,27,32)(H,28,29);2*5-9,11-12,21H,10H2,1-4H3,(H,23,27)(H,24,25)/t14-,15?;2*11-,12?/m000/s1.

What are the key properties of tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one)?

tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one) has a molecular weight of 1289.47 g/mol, XLogP of 9.01, 6 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(11S)-4-methoxy-10,11-dimethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate;bis((11S)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one) is sourced from PubChem (CID 165055678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).