2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide

C63H88N12O16 — CID 162867048

About 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide

2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide (PubChem CID 162867048) has the molecular formula C63H88N12O16 and a molecular weight of 1269.46 g/mol. Its IUPAC name is 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide
• PubChem CID: 162867048
• Molecular Formula: C63H88N12O16
• Molecular Weight: 1269.46 g/mol
• Exact Mass: 1268.64
• IUPAC Name: 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide
• SMILES: CCC(C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)CC)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)cccc4oc-3c(C)c(=O)c2N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C63H88N12O16/c1-16-31(7)44-60(85)74-25-19-22-37(74)58(83)70(12)27-40(76)72(14)50(29(3)4)62(87)89-34(10)46(56(81)66-44)68-54(79)36-21-18-24-39-48(36)65-49-42(43(64)52(78)33(9)53(49)91-39)55(80)69-47-35(11)90-63(88)51(30(5)6)73(15)41(77)28-71(13)59(84)38-23-20-26-75(38)61(86)45(32(8)17-2)67-57(47)82/h18,21,24,29-32,34-35,37-38,44-47,50-51H,16-17,19-20,22-23,25-28,64H2,1-15H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)
• InChIKey: PCBBHRPZTHOYOT-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 359.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.46
LogP ≤ 5	1.20
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-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide?

The IUPAC name of 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide (CID 162867048) is 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide.

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

The canonical SMILES for 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide is CCC(C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)CC)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)cccc4oc-3c(C)c(=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-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide?

The InChIKey is PCBBHRPZTHOYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88N12O16/c1-16-31(7)44-60(85)74-25-19-22-37(74)58(83)70(12)27-40(76)72(14)50(29(3)4)62(87)89-34(10)46(56(81)66-44)68-54(79)36-21-18-24-39-48(36)65-49-42(43(64)52(78)33(9)53(49)91-39)55(80)69-47-35(11)90-63(88)51(30(5)6)73(15)41(77)28-71(13)59(84)38-23-20-26-75(38)61(86)45(32(8)17-2)67-57(47)82/h18,21,24,29-32,34-35,37-38,44-47,50-51H,16-17,19-20,22-23,25-28,64H2,1-15H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80).

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

2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide has a molecular weight of 1269.46 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4-methyl-3-oxophenoxazine-1,9-dicarboxamide is sourced from PubChem (CID 162867048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).