(2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

C28H34N6O4 — CID 162661231

About (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

(2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (PubChem CID 162661231) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

Molecular Properties

• Compound Name: (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
• PubChem CID: 162661231
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
• SMILES: Cc1ccc2c(c1)C(=O)N1CCCC[C@H]1c1cc3nc(C4CC(O)C4)cc(n3n1)N(C)CCNC(=O)CO2
• InChI: InChI=1S/C28H34N6O4/c1-17-6-7-24-20(11-17)28(37)33-9-4-3-5-23(33)22-14-25-30-21(18-12-19(35)13-18)15-27(34(25)31-22)32(2)10-8-29-26(36)16-38-24/h6-7,11,14-15,18-19,23,35H,3-5,8-10,12-13,16H2,1-2H3,(H,29,36)/t18?,19?,23-/m0/s1
• InChIKey: SWKXDCOZSCMXLC-XWEVFREBSA-N
• XLogP: 2.59
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The IUPAC name of (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (CID 162661231) is (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

What is the SMILES notation for (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The canonical SMILES for (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is Cc1ccc2c(c1)C(=O)N1CCCC[C@H]1c1cc3nc(C4CC(O)C4)cc(n3n1)N(C)CCNC(=O)CO2.

What is the InChIKey of (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The InChIKey is SWKXDCOZSCMXLC-XWEVFREBSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-17-6-7-24-20(11-17)28(37)33-9-4-3-5-23(33)22-14-25-30-21(18-12-19(35)13-18)15-27(34(25)31-22)32(2)10-8-29-26(36)16-38-24/h6-7,11,14-15,18-19,23,35H,3-5,8-10,12-13,16H2,1-2H3,(H,29,36)/t18?,19?,23-/m0/s1.

What are the key properties of (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

(2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione has a molecular weight of 518.62 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-24-(3-hydroxycyclobutyl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is sourced from PubChem (CID 162661231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).