2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

C64H88N12O17 — CID 163133454

About 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide (PubChem CID 163133454) has the molecular formula C64H88N12O17 and a molecular weight of 1297.47 g/mol. Its IUPAC name is 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide.

Molecular Properties

• Compound Name: 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
• PubChem CID: 163133454
• Molecular Formula: C64H88N12O17
• Molecular Weight: 1297.47 g/mol
• Exact Mass: 1296.64
• IUPAC Name: 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
• SMILES: CC(=O)Nc1c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c2nc3c(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)ccc(C)c3oc-2c(C)c1=O
• InChI: InChI=1S/C64H88N12O17/c1-28(2)43-61(87)75-24-18-20-38(75)59(85)71(14)26-40(78)73(16)50(30(5)6)63(89)91-34(11)45(57(83)67-43)69-55(81)37-23-22-32(9)53-47(37)66-49-42(48(65-36(13)77)52(80)33(10)54(49)93-53)56(82)70-46-35(12)92-64(90)51(31(7)8)74(17)41(79)27-72(15)60(86)39-21-19-25-76(39)62(88)44(29(3)4)68-58(46)84/h22-23,28-31,34-35,38-39,43-46,50-51H,18-21,24-27H2,1-17H3,(H,65,77)(H,67,83)(H,68,84)(H,69,81)(H,70,82)
• InChIKey: HAFZZVNCOSQUHW-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 363.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.47
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

The IUPAC name of 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide (CID 163133454) is 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide.

What is the SMILES notation for 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

The canonical SMILES for 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide is CC(=O)Nc1c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c2nc3c(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)ccc(C)c3oc-2c(C)c1=O.

What is the InChIKey of 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

The InChIKey is HAFZZVNCOSQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88N12O17/c1-28(2)43-61(87)75-24-18-20-38(75)59(85)71(14)26-40(78)73(16)50(30(5)6)63(89)91-34(11)45(57(83)67-43)69-55(81)37-23-22-32(9)53-47(37)66-49-42(48(65-36(13)77)52(80)33(10)54(49)93-53)56(82)70-46-35(12)92-64(90)51(31(7)8)74(17)41(79)27-72(15)60(86)39-21-19-25-76(39)62(88)44(29(3)4)68-58(46)84/h22-23,28-31,34-35,38-39,43-46,50-51H,18-21,24-27H2,1-17H3,(H,65,77)(H,67,83)(H,68,84)(H,69,81)(H,70,82).

What are the key properties of 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide has a molecular weight of 1297.47 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide is sourced from PubChem (CID 163133454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).