(2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H39N5O4 — CID 86300511

About (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86300511) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86300511
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C/C=C\CCc2ccccc2CNC3=O)CC1
• InChI: InChI=1S/C31H39N5O4/c1-20-26(27(30(38)39)40-31(2,3)4)29-35-16-14-21(15-17-35)10-6-5-7-11-22-12-8-9-13-23(22)19-32-28(37)24-18-25(33-20)36(29)34-24/h5-6,8-9,12-13,18,21,27H,7,10-11,14-17,19H2,1-4H3,(H,32,37)(H,38,39)/b6-5-/t27-/m0/s1
• InChIKey: WDFBPFDMNLHFED-OMPCDXRISA-N
• XLogP: 5.02
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86300511) is (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C/C=C\CCc2ccccc2CNC3=O)CC1.

What is the InChIKey of (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WDFBPFDMNLHFED-OMPCDXRISA-N. The full InChI is InChI=1S/C31H39N5O4/c1-20-26(27(30(38)39)40-31(2,3)4)29-35-16-14-21(15-17-35)10-6-5-7-11-22-12-8-9-13-23(22)19-32-28(37)24-18-25(33-20)36(29)34-24/h5-6,8-9,12-13,18,21,27H,7,10-11,14-17,19H2,1-4H3,(H,32,37)(H,38,39)/b6-5-/t27-/m0/s1.

What are the key properties of (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 545.68 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(21Z)-4-methyl-10-oxo-1,5,7,8,11-pentazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,13,15,17,21-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86300511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).