5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C39H46N7O16PS — CID 54755440

About 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 54755440) has the molecular formula C39H46N7O16PS and a molecular weight of 931.87 g/mol. Its IUPAC name is 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 54755440
• Molecular Formula: C39H46N7O16PS
• Molecular Weight: 931.87 g/mol
• Exact Mass: 931.25
• IUPAC Name: 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(=O)N[C@H]1C([C@H](OC(=O)NCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@H](O)CO)OC(P(=O)(O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C39H46N7O16PS/c1-19(48)44-33-27(46-37(40)41)17-31(63(55,56)57)61-35(33)34(28(51)18-47)62-39(54)43-9-11-59-13-12-58-10-8-42-38(64)45-20-2-5-23(26(14-20)36(52)53)32-24-6-3-21(49)15-29(24)60-30-16-22(50)4-7-25(30)32/h2-7,14-17,27-28,33-35,47,49,51H,8-13,18H2,1H3,(H,43,54)(H,44,48)(H,52,53)(H4,40,41,46)(H2,42,45,64)(H2,55,56,57)/t27-,28+,33+,34+,35?/m0/s1
• InChIKey: BZZXWPTUZRXGAA-MSIIDYDDSA-N
• XLogP: 0.30
• TPSA: 369.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.87
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 54755440) is 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)N[C@H]1C([C@H](OC(=O)NCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@H](O)CO)OC(P(=O)(O)O)=C[C@@H]1N=C(N)N.

What is the InChIKey of 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is BZZXWPTUZRXGAA-MSIIDYDDSA-N. The full InChI is InChI=1S/C39H46N7O16PS/c1-19(48)44-33-27(46-37(40)41)17-31(63(55,56)57)61-35(33)34(28(51)18-47)62-39(54)43-9-11-59-13-12-58-10-8-42-38(64)45-20-2-5-23(26(14-20)36(52)53)32-24-6-3-21(49)15-29(24)60-30-16-22(50)4-7-25(30)32/h2-7,14-17,27-28,33-35,47,49,51H,8-13,18H2,1H3,(H,43,54)(H,44,48)(H,52,53)(H4,40,41,46)(H2,42,45,64)(H2,55,56,57)/t27-,28+,33+,34+,35?/m0/s1.

What are the key properties of 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 931.87 g/mol, XLogP of 0.30, 19 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 54755440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).