2-amino-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

C60H82N12O16 — CID 163052126

About 2-amino-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-amino-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 163052126) has the molecular formula C60H82N12O16 and a molecular weight of 1227.38 g/mol. Its IUPAC name is 2-amino-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-amino-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: 163052126
• Molecular Formula: C60H82N12O16
• Molecular Weight: 1227.38 g/mol
• Exact Mass: 1226.60
• IUPAC Name: 2-amino-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(C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)C)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)cccc4oc-3cc(=O)c2N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C60H82N12O16/c1-27(2)43-57(82)71-22-16-19-34(71)55(80)67(11)25-39(74)69(13)49(29(5)6)59(84)86-31(9)45(53(78)63-43)65-51(76)33-18-15-21-37-47(33)62-48-38(88-37)24-36(73)42(61)41(48)52(77)66-46-32(10)87-60(85)50(30(7)8)70(14)40(75)26-68(12)56(81)35-20-17-23-72(35)58(83)44(28(3)4)64-54(46)79/h15,18,21,24,27-32,34-35,43-46,49-50H,16-17,19-20,22-23,25-26,61H2,1-14H3,(H,63,78)(H,64,79)(H,65,76)(H,66,77)
• InChIKey: BJNGYUHUODGWMK-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 359.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.38
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-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-amino-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 163052126) is 2-amino-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-amino-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-amino-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(C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)C)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)cccc4oc-3cc(=O)c2N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O.

What is the InChIKey of 2-amino-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 BJNGYUHUODGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82N12O16/c1-27(2)43-57(82)71-22-16-19-34(71)55(80)67(11)25-39(74)69(13)49(29(5)6)59(84)86-31(9)45(53(78)63-43)65-51(76)33-18-15-21-37-47(33)62-48-38(88-37)24-36(73)42(61)41(48)52(77)66-46-32(10)87-60(85)50(30(7)8)70(14)40(75)26-68(12)56(81)35-20-17-23-72(35)58(83)44(28(3)4)64-54(46)79/h15,18,21,24,27-32,34-35,43-46,49-50H,16-17,19-20,22-23,25-26,61H2,1-14H3,(H,63,78)(H,64,79)(H,65,76)(H,66,77).

What are the key properties of 2-amino-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-amino-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 1227.38 g/mol, XLogP of 0.11, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-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 163052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).