5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C71H87F5N8O15S — CID 159935616

About 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 159935616) has the molecular formula C71H87F5N8O15S and a molecular weight of 1419.57 g/mol. Its IUPAC name is 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 159935616
• Molecular Formula: C71H87F5N8O15S
• Molecular Weight: 1419.57 g/mol
• Exact Mass: 1418.59
• IUPAC Name: 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)C(CCCN=C(N)N)CC(=O)CCOCCOCCCC(=O)CN4CCC[C@H](OCc5cccc(S(F)(F)(F)(F)F)c5)[C@@H]4c4ccccc4)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C71H87F5N8O15S/c1-82(2)50-23-26-56-62(41-50)99-63-42-51(83(3)4)24-27-57(63)65(56)55-25-22-48(38-58(55)69(92)93)67(90)79-29-9-8-20-59(70(94)95)81-68(91)49(40-64(88)89)39-60(87)47(17-11-30-80-71(77)78)37-52(85)28-33-97-35-34-96-32-13-18-53(86)43-84-31-12-21-61(66(84)46-15-6-5-7-16-46)98-44-45-14-10-19-54(36-45)100(72,73,74,75)76/h5-7,10,14-16,19,22-27,36,38,41-42,47,49,59,61,66H,8-9,11-13,17-18,20-21,28-35,37,39-40,43-44H2,1-4H3,(H8-,77,78,79,80,81,88,89,90,91,92,93,94,95)/t47?,49-,59+,61-,66-/m0/s1
• InChIKey: OAFDCDZPACAMKW-ZIPBFIBXSA-N
• XLogP: 8.67
• TPSA: 338.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.57
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 159935616) is 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)C(CCCN=C(N)N)CC(=O)CCOCCOCCCC(=O)CN4CCC[C@H](OCc5cccc(S(F)(F)(F)(F)F)c5)[C@@H]4c4ccccc4)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is OAFDCDZPACAMKW-ZIPBFIBXSA-N. The full InChI is InChI=1S/C71H87F5N8O15S/c1-82(2)50-23-26-56-62(41-50)99-63-42-51(83(3)4)24-27-57(63)65(56)55-25-22-48(38-58(55)69(92)93)67(90)79-29-9-8-20-59(70(94)95)81-68(91)49(40-64(88)89)39-60(87)47(17-11-30-80-71(77)78)37-52(85)28-33-97-35-34-96-32-13-18-53(86)43-84-31-12-21-61(66(84)46-15-6-5-7-16-46)98-44-45-14-10-19-54(36-45)100(72,73,74,75)76/h5-7,10,14-16,19,22-27,36,38,41-42,47,49,59,61,66H,8-9,11-13,17-18,20-21,28-35,37,39-40,43-44H2,1-4H3,(H8-,77,78,79,80,81,88,89,90,91,92,93,94,95)/t47?,49-,59+,61-,66-/m0/s1.

What are the key properties of 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1419.57 g/mol, XLogP of 8.67, 40 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5R)-5-carboxy-5-[[(2S)-2-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-4,7-dioxo-9-[2-[4-oxo-5-[(2S,3S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]pentoxy]ethoxy]nonanoyl]amino]pentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 159935616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).