(9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid

C32H40N2O4 — CID 91325055

About (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid

(9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid (PubChem CID 91325055) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid
• PubChem CID: 91325055
• Molecular Formula: C32H40N2O4
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.30
• IUPAC Name: (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NCCCCC=Cc1cccc(c1)-c1cccc(c1)CO2
• InChI: InChI=1S/C32H40N2O4/c35-31-30(25-13-5-3-6-14-25)33-17-7-2-1-4-10-23-11-8-15-26(18-23)27-16-9-12-24(19-27)22-38-28-20-29(32(36)37)34(31)21-28/h4,8-12,15-16,18-19,25,28-30,33H,1-3,5-7,13-14,17,20-22H2,(H,36,37)/t28-,29+,30+/m1/s1
• InChIKey: QMKSUJFTHUGUTG-NGDRWEMDSA-N
• XLogP: 5.66
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid?

The IUPAC name of (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid (CID 91325055) is (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid.

What is the SMILES notation for (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid?

The canonical SMILES for (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NCCCCC=Cc1cccc(c1)-c1cccc(c1)CO2.

What is the InChIKey of (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid?

The InChIKey is QMKSUJFTHUGUTG-NGDRWEMDSA-N. The full InChI is InChI=1S/C32H40N2O4/c35-31-30(25-13-5-3-6-14-25)33-17-7-2-1-4-10-23-11-8-15-26(18-23)27-16-9-12-24(19-27)22-38-28-20-29(32(36)37)34(31)21-28/h4,8-12,15-16,18-19,25,28-30,33H,1-3,5-7,13-14,17,20-22H2,(H,36,37)/t28-,29+,30+/m1/s1.

What are the key properties of (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid?

(9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid has a molecular weight of 516.68 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid is sourced from PubChem (CID 91325055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).