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

C41H54N10O16 — CID 87601511

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

(2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 87601511) has the molecular formula C41H54N10O16 and a molecular weight of 942.94 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 87601511
• Molecular Formula: C41H54N10O16
• Molecular Weight: 942.94 g/mol
• Exact Mass: 942.37
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-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)NCc2ccc(Cc3ccc(CNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]4NC(C)=O)[C@@H](O)CO)cc3)cc2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C41H54N10O16/c1-18(54)48-30-24(50-38(42)43)12-28(36(58)59)64-34(30)32(26(56)16-52)66-40(62)46-14-22-7-3-20(4-8-22)11-21-5-9-23(10-6-21)15-47-41(63)67-33(27(57)17-53)35-31(49-19(2)55)25(51-39(44)45)13-29(65-35)37(60)61/h3-10,12-13,24-27,30-35,52-53,56-57H,11,14-17H2,1-2H3,(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,58,59)(H,60,61)(H4,42,43,50)(H4,44,45,51)/t24-,25-,26-,27+,30+,31+,32+,33+,34+,35+/m0/s1
• InChIKey: QDVZXEUTPXDDMB-CXNVOHDBSA-N
• XLogP: -3.80
• TPSA: 437.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.94
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 87601511) is (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-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,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-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)NCc2ccc(Cc3ccc(CNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]4NC(C)=O)[C@@H](O)CO)cc3)cc2)[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,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is QDVZXEUTPXDDMB-CXNVOHDBSA-N. The full InChI is InChI=1S/C41H54N10O16/c1-18(54)48-30-24(50-38(42)43)12-28(36(58)59)64-34(30)32(26(56)16-52)66-40(62)46-14-22-7-3-20(4-8-22)11-21-5-9-23(10-6-21)15-47-41(63)67-33(27(57)17-53)35-31(49-19(2)55)25(51-39(44)45)13-29(65-35)37(60)61/h3-10,12-13,24-27,30-35,52-53,56-57H,11,14-17H2,1-2H3,(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,58,59)(H,60,61)(H4,42,43,50)(H4,44,45,51)/t24-,25-,26-,27+,30+,31+,32+,33+,34+,35+/m0/s1.

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

(2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 942.94 g/mol, XLogP of -3.80, 20 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-[[4-[[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]methyl]phenyl]methylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 87601511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).