(14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C32H38N8O4 — CID 135117833

About (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135117833) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 135117833
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)Cn1c(C3CC3)nc3ccccc31)CCCNC(=O)[C@@H](C)NC2=O
• InChI: InChI=1S/C32H38N8O4/c1-21-9-12-25-28(17-21)44-16-6-15-39-19-24(36-37-39)18-38(14-5-13-33-31(42)22(2)34-32(25)43)29(41)20-40-27-8-4-3-7-26(27)35-30(40)23-10-11-23/h3-4,7-9,12,17,19,22-23H,5-6,10-11,13-16,18,20H2,1-2H3,(H,33,42)(H,34,43)/t22-/m1/s1
• InChIKey: AYVYAQNTYQPIQI-JOCHJYFZSA-N
• XLogP: 2.95
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135117833) is (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)Cn1c(C3CC3)nc3ccccc31)CCCNC(=O)[C@@H](C)NC2=O.

What is the InChIKey of (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is AYVYAQNTYQPIQI-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-21-9-12-25-28(17-21)44-16-6-15-39-19-24(36-37-39)18-38(14-5-13-33-31(42)22(2)34-32(25)43)29(41)20-40-27-8-4-3-7-26(27)35-30(40)23-10-11-23/h3-4,7-9,12,17,19,22-23H,5-6,10-11,13-16,18,20H2,1-2H3,(H,33,42)(H,34,43)/t22-/m1/s1.

What are the key properties of (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 598.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135117833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).