(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C40H62N12O20S2 — CID 58779380

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 58779380) has the molecular formula C40H62N12O20S2 and a molecular weight of 1095.13 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 58779380
• Molecular Formula: C40H62N12O20S2
• Molecular Weight: 1095.13 g/mol
• Exact Mass: 1094.36
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCNS(=O)(=O)c2cccc(S(=O)(=O)NCCCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]3NC(C)=O)[C@H](O)CO)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C40H62N12O20S2/c1-19(55)49-29-23(51-37(41)42)15-27(35(59)60)69-33(29)31(25(57)17-53)71-39(63)45-10-3-5-12-47-73(65,66)21-8-7-9-22(14-21)74(67,68)48-13-6-4-11-46-40(64)72-32(26(58)18-54)34-30(50-20(2)56)24(52-38(43)44)16-28(70-34)36(61)62/h7-9,14-16,23-26,29-34,47-48,53-54,57-58H,3-6,10-13,17-18H2,1-2H3,(H,45,63)(H,46,64)(H,49,55)(H,50,56)(H,59,60)(H,61,62)(H4,41,42,51)(H4,43,44,52)/t23-,24-,25+,26+,29+,30+,31+,32+,33+,34+/m0/s1
• InChIKey: NQODANXGOURTPM-JMMOPUKXSA-N
• XLogP: -6.27
• TPSA: 529.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.13
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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 (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 58779380) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCNS(=O)(=O)c2cccc(S(=O)(=O)NCCCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]3NC(C)=O)[C@H](O)CO)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.

What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is NQODANXGOURTPM-JMMOPUKXSA-N. The full InChI is InChI=1S/C40H62N12O20S2/c1-19(55)49-29-23(51-37(41)42)15-27(35(59)60)69-33(29)31(25(57)17-53)71-39(63)45-10-3-5-12-47-73(65,66)21-8-7-9-22(14-21)74(67,68)48-13-6-4-11-46-40(64)72-32(26(58)18-54)34-30(50-20(2)56)24(52-38(43)44)16-28(70-34)36(61)62/h7-9,14-16,23-26,29-34,47-48,53-54,57-58H,3-6,10-13,17-18H2,1-2H3,(H,45,63)(H,46,64)(H,49,55)(H,50,56)(H,59,60)(H,61,62)(H4,41,42,51)(H4,43,44,52)/t23-,24-,25+,26+,29+,30+,31+,32+,33+,34+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1095.13 g/mol, XLogP of -6.27, 28 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 58779380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).