(2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C48H80N8O21 — CID 160763240

About (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 160763240) has the molecular formula C48H80N8O21 and a molecular weight of 1105.20 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 160763240
• Molecular Formula: C48H80N8O21
• Molecular Weight: 1105.20 g/mol
• Exact Mass: 1104.54
• IUPAC Name: (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO
• InChI: InChI=1S/C48H80N8O21/c1-8-14-68-20-22-72-24-25-73-23-21-71-19-13-56(11-17-69-15-9-54(6)47(66)76-42(36(60)28-57)41-30(2)34(51-31(3)49)26-38(74-41)45(62)63)12-18-70-16-10-55(7)48(67)77-43(37(61)29-58)44-40(53-33(5)59)35(52-32(4)50)27-39(75-44)46(64)65/h1,26-27,30,34-37,40-44,51-52,57-58,60-61H,3-4,9-25,28-29,49-50H2,2,5-7H3,(H,53,59)(H,62,63)(H,64,65)/t30-,34+,35+,36-,37-,40-,41-,42-,43-,44-/m1/s1
• InChIKey: RYIRTRAKKDKYCL-OPZFLYONSA-N
• XLogP: -3.75
• TPSA: 396.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.20
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 160763240) is (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is RYIRTRAKKDKYCL-OPZFLYONSA-N. The full InChI is InChI=1S/C48H80N8O21/c1-8-14-68-20-22-72-24-25-73-23-21-71-19-13-56(11-17-69-15-9-54(6)47(66)76-42(36(60)28-57)41-30(2)34(51-31(3)49)26-38(74-41)45(62)63)12-18-70-16-10-55(7)48(67)77-43(37(61)29-58)44-40(53-33(5)59)35(52-32(4)50)27-39(75-44)46(64)65/h1,26-27,30,34-37,40-44,51-52,57-58,60-61H,3-4,9-25,28-29,49-50H2,2,5-7H3,(H,53,59)(H,62,63)(H,64,65)/t30-,34+,35+,36-,37-,40-,41-,42-,43-,44-/m1/s1.

What are the key properties of (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1105.20 g/mol, XLogP of -3.75, 40 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 160763240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).