2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide

C25H37N9O6 — CID 54553890

About 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide (PubChem CID 54553890) has the molecular formula C25H37N9O6 and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide
• PubChem CID: 54553890
• Molecular Formula: C25H37N9O6
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.29
• IUPAC Name: 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide
• SMILES: CCC1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
• InChI: InChI=1S/C25H37N9O6/c1-3-16-24(40)34(2)18(8-5-9-29-25(27)28)23(39)31-13-20(36)32-17(11-19(26)35)22(38)30-12-14-6-4-7-15(10-14)21(37)33-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H2,26,35)(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H4,27,28,29)/t16?,17-,18-/m0/s1
• InChIKey: ZLUPYAYZDBVSMQ-FQECFTEESA-N
• XLogP: -2.82
• TPSA: 244.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide?

The IUPAC name of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide (CID 54553890) is 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide.

What is the SMILES notation for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide?

The canonical SMILES for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide is CCC1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O.

What is the InChIKey of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide?

The InChIKey is ZLUPYAYZDBVSMQ-FQECFTEESA-N. The full InChI is InChI=1S/C25H37N9O6/c1-3-16-24(40)34(2)18(8-5-9-29-25(27)28)23(39)31-13-20(36)32-17(11-19(26)35)22(38)30-12-14-6-4-7-15(10-14)21(37)33-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H2,26,35)(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H4,27,28,29)/t16?,17-,18-/m0/s1.

What are the key properties of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide?

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide has a molecular weight of 559.63 g/mol, XLogP of -2.82, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide is sourced from PubChem (CID 54553890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).