(5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C27H34N6O5 — CID 170591146

About (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 170591146) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• PubChem CID: 170591146
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@H]1OC(=O)C/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C27H34N6O5/c1-16(2)24-26(36)28-17(3)27(37)33-14-6-8-20(30-33)25(35)31-32(4)22-13-12-19-11-10-18(15-21(19)29-22)7-5-9-23(34)38-24/h5,7,10-13,15-17,20,24,30H,6,8-9,14H2,1-4H3,(H,28,36)(H,31,35)/b7-5+/t17-,20-,24+/m0/s1
• InChIKey: IMBDJMCKQDPMOF-DZQWUKHKSA-N
• XLogP: 1.69
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The IUPAC name of (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 170591146) is (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@H]1OC(=O)C/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The InChIKey is IMBDJMCKQDPMOF-DZQWUKHKSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-16(2)24-26(36)28-17(3)27(37)33-14-6-8-20(30-33)25(35)31-32(4)22-13-12-19-11-10-18(15-21(19)29-22)7-5-9-23(34)38-24/h5,7,10-13,15-17,20,24,30H,6,8-9,14H2,1-4H3,(H,28,36)(H,31,35)/b7-5+/t17-,20-,24+/m0/s1.

What are the key properties of (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

(5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 522.61 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 170591146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).