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

C39H60N16O16 — CID 90665663

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665663) has the molecular formula C39H60N16O16 and a molecular weight of 1009.00 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 90665663
• Molecular Formula: C39H60N16O16
• Molecular Weight: 1009.00 g/mol
• Exact Mass: 1008.44
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-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)NCCCn2cc(CCCc3cn(CCCNC(=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)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C39H60N16O16/c1-18(58)46-28-22(48-36(40)41)12-26(34(62)63)68-32(28)30(24(60)16-56)70-38(66)44-8-4-10-54-14-20(50-52-54)6-3-7-21-15-55(53-51-21)11-5-9-45-39(67)71-31(25(61)17-57)33-29(47-19(2)59)23(49-37(42)43)13-27(69-33)35(64)65/h12-15,22-25,28-33,56-57,60-61H,3-11,16-17H2,1-2H3,(H,44,66)(H,45,67)(H,46,58)(H,47,59)(H,62,63)(H,64,65)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1
• InChIKey: OPDBZXBRYPKJQP-BVXSRWBHSA-N
• XLogP: -6.25
• TPSA: 499.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.00
LogP ≤ 5	-6.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665663) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-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)NCCCn2cc(CCCc3cn(CCCNC(=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)nn3)nn2)[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-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is OPDBZXBRYPKJQP-BVXSRWBHSA-N. The full InChI is InChI=1S/C39H60N16O16/c1-18(58)46-28-22(48-36(40)41)12-26(34(62)63)68-32(28)30(24(60)16-56)70-38(66)44-8-4-10-54-14-20(50-52-54)6-3-7-21-15-55(53-51-21)11-5-9-45-39(67)71-31(25(61)17-57)33-29(47-19(2)59)23(49-37(42)43)13-27(69-33)35(64)65/h12-15,22-25,28-33,56-57,60-61H,3-11,16-17H2,1-2H3,(H,44,66)(H,45,67)(H,46,58)(H,47,59)(H,62,63)(H,64,65)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1.

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1009.00 g/mol, XLogP of -6.25, 26 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[3-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]propyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).