3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium

C37H55N10O13+ — CID 59955021

About 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium

3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium (PubChem CID 59955021) has the molecular formula C37H55N10O13+ and a molecular weight of 847.90 g/mol. Its IUPAC name is 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium
• PubChem CID: 59955021
• Molecular Formula: C37H55N10O13+
• Molecular Weight: 847.90 g/mol
• Exact Mass: 847.39
• IUPAC Name: 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium
• SMILES: CCC1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)NCNC(=O)CCC(=O)OCC(COC(C)=O)OC(C)=O)NC(=O)CNC(=O)[C@H](CCC[NH+]=C(N)N)N(C)C1=O
• InChI: InChI=1S/C37H54N10O13/c1-5-26-36(57)47(4)28(10-7-13-40-37(38)39)35(56)42-17-31(52)45-27(34(55)41-16-23-8-6-9-24(14-23)33(54)46-26)15-30(51)44-20-43-29(50)11-12-32(53)59-19-25(60-22(3)49)18-58-21(2)48/h6,8-9,14,25-28H,5,7,10-13,15-20H2,1-4H3,(H,41,55)(H,42,56)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H4,38,39,40)/p+1/t25?,26?,27-,28-/m0/s1
• InChIKey: YWFPUNMAVXDMQX-PAIGMYNKSA-O
• XLogP: -5.21
• TPSA: 339.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.90
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium (CID 59955021) is 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium is CCC1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)NCNC(=O)CCC(=O)OCC(COC(C)=O)OC(C)=O)NC(=O)CNC(=O)[C@H](CCC[NH+]=C(N)N)N(C)C1=O.

What is the InChIKey of 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium?

The InChIKey is YWFPUNMAVXDMQX-PAIGMYNKSA-O. The full InChI is InChI=1S/C37H54N10O13/c1-5-26-36(57)47(4)28(10-7-13-40-37(38)39)35(56)42-17-31(52)45-27(34(55)41-16-23-8-6-9-24(14-23)33(54)46-26)15-30(51)44-20-43-29(50)11-12-32(53)59-19-25(60-22(3)49)18-58-21(2)48/h6,8-9,14,25-28H,5,7,10-13,15-20H2,1-4H3,(H,41,55)(H,42,56)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H4,38,39,40)/p+1/t25?,26?,27-,28-/m0/s1.

What are the key properties of 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium?

3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 847.90 g/mol, XLogP of -5.21, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 59955021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).