tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one

C43H50N18O6 — CID 164959080

About tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one

tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one (PubChem CID 164959080) has the molecular formula C43H50N18O6 and a molecular weight of 914.99 g/mol. Its IUPAC name is tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one.

Molecular Properties

• Compound Name: tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
• PubChem CID: 164959080
• Molecular Formula: C43H50N18O6
• Molecular Weight: 914.99 g/mol
• Exact Mass: 914.42
• IUPAC Name: tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
• SMILES: CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3nnn(C)c3c1)N2.C[C@@H]1COCc2cc(c3nnn(C)c3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1
• InChI: InChI=1S/C24H29N9O4.C19H21N9O2/c1-13-11-36-12-14-7-16(20-17(8-14)32(6)30-29-20)27-18-9-19(31(5)23(35)37-24(2,3)4)33-21(28-18)15(10-25-33)22(34)26-13;1-10-8-30-9-11-4-13(17-14(5-11)27(3)26-25-17)23-15-6-16(20-2)28-18(24-15)12(7-21-28)19(29)22-10/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,28);4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,24)/t13-;10-/m11/s1
• InChIKey: BOPAZQUTVRGRFG-RFSBDEKTSA-N
• XLogP: 4.22
• TPSA: 264.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?

The IUPAC name of tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one (CID 164959080) is tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one.

What is the SMILES notation for tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?

The canonical SMILES for tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one is CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3nnn(C)c3c1)N2.C[C@@H]1COCc2cc(c3nnn(C)c3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1.

What is the InChIKey of tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?

The InChIKey is BOPAZQUTVRGRFG-RFSBDEKTSA-N. The full InChI is InChI=1S/C24H29N9O4.C19H21N9O2/c1-13-11-36-12-14-7-16(20-17(8-14)32(6)30-29-20)27-18-9-19(31(5)23(35)37-24(2,3)4)33-21(28-18)15(10-25-33)22(34)26-13;1-10-8-30-9-11-4-13(17-14(5-11)27(3)26-25-17)23-15-6-16(20-2)28-18(24-15)12(7-21-28)19(29)22-10/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,28);4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,24)/t13-;10-/m11/s1.

What are the key properties of tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?

tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one has a molecular weight of 914.99 g/mol, XLogP of 4.22, 2 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one is sourced from PubChem (CID 164959080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).