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

C46H78N12O23S — CID 170002776

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 170002776) has the molecular formula C46H78N12O23S and a molecular weight of 1199.26 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 170002776
• Molecular Formula: C46H78N12O23S
• Molecular Weight: 1199.26 g/mol
• Exact Mass: 1198.50
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCNS(=O)(=O)N(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1N=C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
• InChI: InChI=1S/C46H78N12O23S/c1-6-12-72-18-20-76-22-23-77-21-19-73-13-7-52-82(70,71)58(10-16-74-14-8-56(4)45(68)80-37(31(62)26-59)39-35(51-3)29(54-43(47)48)24-33(78-39)41(64)65)11-17-75-15-9-57(5)46(69)81-38(32(63)27-60)40-36(53-28(2)61)30(55-44(49)50)25-34(79-40)42(66)67/h1,24-25,29-32,35-40,52,59-60,62-63H,3,7-23,26-27H2,2,4-5H3,(H,53,61)(H,64,65)(H,66,67)(H4,47,48,54)(H4,49,50,55)/t29-,30-,31+,32+,35+,36+,37+,38+,39+,40+/m0/s1
• InChIKey: YSUBYZIIKWDIKI-WRGJPKPYSA-N
• XLogP: -6.97
• TPSA: 508.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.26
LogP ≤ 5	-6.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 170002776) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCNS(=O)(=O)N(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1N=C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO.

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

The InChIKey is YSUBYZIIKWDIKI-WRGJPKPYSA-N. The full InChI is InChI=1S/C46H78N12O23S/c1-6-12-72-18-20-76-22-23-77-21-19-73-13-7-52-82(70,71)58(10-16-74-14-8-56(4)45(68)80-37(31(62)26-59)39-35(51-3)29(54-43(47)48)24-33(78-39)41(64)65)11-17-75-15-9-57(5)46(69)81-38(32(63)27-60)40-36(53-28(2)61)30(55-44(49)50)25-34(79-40)42(66)67/h1,24-25,29-32,35-40,52,59-60,62-63H,3,7-23,26-27H2,2,4-5H3,(H,53,61)(H,64,65)(H,66,67)(H4,47,48,54)(H4,49,50,55)/t29-,30-,31+,32+,35+,36+,37+,38+,39+,40+/m0/s1.

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1199.26 g/mol, XLogP of -6.97, 41 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 170002776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).