(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione

C28H37N5O4 — CID 126629708

About (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione (PubChem CID 126629708) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione
• PubChem CID: 126629708
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione
• SMILES: CC(C)[C@@H]1NCC/C=C/c2ccc3ncc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C28H37N5O4/c1-17(2)25-26(34)31-18(3)27(35)33-13-7-9-24(32-33)28(36)37-19(4)22-15-21-14-20(8-5-6-12-29-25)10-11-23(21)30-16-22/h5,8,10-11,14-19,24-25,29,32H,6-7,9,12-13H2,1-4H3,(H,31,34)/b8-5+/t18-,19+,24-,25-/m0/s1
• InChIKey: KJGPIQPWUINJSP-RYFLFXNOSA-N
• XLogP: 2.87
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?

The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione (CID 126629708) is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione.

What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?

The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione is CC(C)[C@@H]1NCC/C=C/c2ccc3ncc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?

The InChIKey is KJGPIQPWUINJSP-RYFLFXNOSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-17(2)25-26(34)31-18(3)27(35)33-13-7-9-24(32-33)28(36)37-19(4)22-15-21-14-20(8-5-6-12-29-25)10-11-23(21)30-16-22/h5,8,10-11,14-19,24-25,29,32H,6-7,9,12-13H2,1-4H3,(H,31,34)/b8-5+/t18-,19+,24-,25-/m0/s1.

What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione has a molecular weight of 507.64 g/mol, XLogP of 2.87, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione is sourced from PubChem (CID 126629708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).