2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide

C41H60N4O6 — CID 102147864

About 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide

2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide (PubChem CID 102147864) has the molecular formula C41H60N4O6 and a molecular weight of 704.95 g/mol. Its IUPAC name is 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide.

Molecular Properties

• Compound Name: 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
• PubChem CID: 102147864
• Molecular Formula: C41H60N4O6
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.45
• IUPAC Name: 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
• SMILES: CCC(C)C1NC(=O)C(NCC(O)CC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2O)CC2CCC(CC2)OCCCCCNC1=O
• InChI: InChI=1S/C41H60N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-15,27,29,31-33,35-38,43,46-47H,3,5,10-11,16-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)
• InChIKey: VSNXSHOELGLOMG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 149.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?

The IUPAC name of 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide (CID 102147864) is 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide.

What is the SMILES notation for 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?

The canonical SMILES for 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide is CCC(C)C1NC(=O)C(NCC(O)CC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2O)CC2CCC(CC2)OCCCCCNC1=O.

What is the InChIKey of 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?

The InChIKey is VSNXSHOELGLOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-15,27,29,31-33,35-38,43,46-47H,3,5,10-11,16-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48).

What are the key properties of 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?

2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide has a molecular weight of 704.95 g/mol, XLogP of 4.13, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide is sourced from PubChem (CID 102147864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).