2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid

C73H94FN23O15 — CID 172944875

About 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid

2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid (PubChem CID 172944875) has the molecular formula C73H94FN23O15 and a molecular weight of 1552.70 g/mol. Its IUPAC name is 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
• PubChem CID: 172944875
• Molecular Formula: C73H94FN23O15
• Molecular Weight: 1552.70 g/mol
• Exact Mass: 1551.73
• IUPAC Name: 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
• SMILES: Cc1ccc(/C=N/OCC(=O)NCCCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)c3cn2nn3)cc1.NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(F)cc2)n2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C38H50N12O8.C35H44FN11O7/c1-24-12-14-26(15-13-24)20-44-58-23-33(52)41-16-6-5-11-31-37(57)46-27(10-7-17-42-38(39)40)35(55)43-21-32(51)45-29(19-34(53)54)36(56)47-28(30-22-50(31)49-48-30)18-25-8-3-2-4-9-25;36-23-13-11-22(12-14-23)31(51)39-15-5-4-10-28-34(54)43-24(9-6-16-40-35(37)38)32(52)41-19-29(48)42-26(18-30(49)50)33(53)44-25(27-20-47(28)46-45-27)17-21-7-2-1-3-8-21/h2-4,8-9,12-15,20,22,27-29,31H,5-7,10-11,16-19,21,23H2,1H3,(H,41,52)(H,43,55)(H,45,51)(H,46,57)(H,47,56)(H,53,54)(H4,39,40,42);1-3,7-8,11-14,20,24-26,28H,4-6,9-10,15-19H2,(H,39,51)(H,41,52)(H,42,48)(H,43,54)(H,44,53)(H,49,50)(H4,37,38,40)/b44-20+;/t27-,28-,29-,31-;24-,25-,26-,28-/m00/s1
• InChIKey: ACRWDGGRCQGOOD-COCKUVNCSA-N
• XLogP: -0.92
• TPSA: 577.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.70
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid (CID 172944875) is 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid is Cc1ccc(/C=N/OCC(=O)NCCCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)c3cn2nn3)cc1.NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(F)cc2)n2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

The InChIKey is ACRWDGGRCQGOOD-COCKUVNCSA-N. The full InChI is InChI=1S/C38H50N12O8.C35H44FN11O7/c1-24-12-14-26(15-13-24)20-44-58-23-33(52)41-16-6-5-11-31-37(57)46-27(10-7-17-42-38(39)40)35(55)43-21-32(51)45-29(19-34(53)54)36(56)47-28(30-22-50(31)49-48-30)18-25-8-3-2-4-9-25;36-23-13-11-22(12-14-23)31(51)39-15-5-4-10-28-34(54)43-24(9-6-16-40-35(37)38)32(52)41-19-29(48)42-26(18-30(49)50)33(53)44-25(27-20-47(28)46-45-27)17-21-7-2-1-3-8-21/h2-4,8-9,12-15,20,22,27-29,31H,5-7,10-11,16-19,21,23H2,1H3,(H,41,52)(H,43,55)(H,45,51)(H,46,57)(H,47,56)(H,53,54)(H4,39,40,42);1-3,7-8,11-14,20,24-26,28H,4-6,9-10,15-19H2,(H,39,51)(H,41,52)(H,42,48)(H,43,54)(H,44,53)(H,49,50)(H4,37,38,40)/b44-20+;/t27-,28-,29-,31-;24-,25-,26-,28-/m00/s1.

What are the key properties of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid has a molecular weight of 1552.70 g/mol, XLogP of -0.92, 31 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid is sourced from PubChem (CID 172944875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).