(2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

C32H35N5O5 — CID 163121357

About (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

(2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (PubChem CID 163121357) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

Molecular Properties

• Compound Name: (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• PubChem CID: 163121357
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• SMILES: COc1ccc2c(ccn2CCCNC(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)c1
• InChI: InChI=1S/C32H35N5O5/c1-42-25-7-9-27-20(16-25)10-13-34(27)12-3-11-33-32(39)26-17-21-15-24(37(40)41)6-8-29(21)36-18-22-14-23(31(26)36)19-35-28(22)4-2-5-30(35)38/h2,4-10,13,15-16,22-23,26,31,37,40H,3,11-12,14,17-19H2,1H3,(H,33,39)/t22?,23?,26-,31+/m1/s1
• InChIKey: BQENNYIKFKBPQU-GHZPZBATSA-N
• XLogP: 2.59
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The IUPAC name of (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (CID 163121357) is (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

What is the SMILES notation for (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The canonical SMILES for (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is COc1ccc2c(ccn2CCCNC(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)c1.

What is the InChIKey of (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The InChIKey is BQENNYIKFKBPQU-GHZPZBATSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-42-25-7-9-27-20(16-25)10-13-34(27)12-3-11-33-32(39)26-17-21-15-24(37(40)41)6-8-29(21)36-18-22-14-23(31(26)36)19-35-28(22)4-2-5-30(35)38/h2,4-10,13,15-16,22-23,26,31,37,40H,3,11-12,14,17-19H2,1H3,(H,33,39)/t22?,23?,26-,31+/m1/s1.

What are the key properties of (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

(2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide has a molecular weight of 569.66 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-hydroxy-3-[3-(5-methoxyindol-1-yl)propylcarbamoyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is sourced from PubChem (CID 163121357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).