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

C40H60N10O22S2 — CID 10312940

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

(3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10312940) has the molecular formula C40H60N10O22S2 and a molecular weight of 1097.10 g/mol. Its IUPAC name is (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10312940
• Molecular Formula: C40H60N10O22S2
• Molecular Weight: 1097.10 g/mol
• Exact Mass: 1096.33
• IUPAC Name: (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1C([C@H](OC(=O)NCCCCNS(=O)(=O)c2cccc(S(=O)(=O)NCCCCNC(=O)O[C@@H](C3OC(C(=O)O)=C[C@H](NC(N)=O)[C@H]3NC(C)=O)[C@H](O)CO)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(N)=O
• InChI: InChI=1S/C40H60N10O22S2/c1-19(53)47-29-23(49-37(41)61)15-27(35(57)58)69-33(29)31(25(55)17-51)71-39(63)43-10-3-5-12-45-73(65,66)21-8-7-9-22(14-21)74(67,68)46-13-6-4-11-44-40(64)72-32(26(56)18-52)34-30(48-20(2)54)24(50-38(42)62)16-28(70-34)36(59)60/h7-9,14-16,23-26,29-34,45-46,51-52,55-56H,3-6,10-13,17-18H2,1-2H3,(H,43,63)(H,44,64)(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H3,41,49,61)(H3,42,50,62)/t23-,24-,25+,26+,29+,30+,31+,32+,33?,34?/m0/s1
• InChIKey: ITMXRQPFOGNASH-MIVBJRSNSA-N
• XLogP: -5.48
• TPSA: 511.42 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	1097.10
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10312940) is (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1C([C@H](OC(=O)NCCCCNS(=O)(=O)c2cccc(S(=O)(=O)NCCCCNC(=O)O[C@@H](C3OC(C(=O)O)=C[C@H](NC(N)=O)[C@H]3NC(C)=O)[C@H](O)CO)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(N)=O.

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

The InChIKey is ITMXRQPFOGNASH-MIVBJRSNSA-N. The full InChI is InChI=1S/C40H60N10O22S2/c1-19(53)47-29-23(49-37(41)61)15-27(35(57)58)69-33(29)31(25(55)17-51)71-39(63)43-10-3-5-12-45-73(65,66)21-8-7-9-22(14-21)74(67,68)46-13-6-4-11-44-40(64)72-32(26(56)18-52)34-30(48-20(2)54)24(50-38(42)62)16-28(70-34)36(59)60/h7-9,14-16,23-26,29-34,45-46,51-52,55-56H,3-6,10-13,17-18H2,1-2H3,(H,43,63)(H,44,64)(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H3,41,49,61)(H3,42,50,62)/t23-,24-,25+,26+,29+,30+,31+,32+,33?,34?/m0/s1.

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

(3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1097.10 g/mol, XLogP of -5.48, 28 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[[3-[4-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(carbamoylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butylsulfamoyl]phenyl]sulfonylamino]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(carbamoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10312940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).