(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C50H83N11O23 — CID 158098498

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 158098498) has the molecular formula C50H83N11O23 and a molecular weight of 1206.27 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-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-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 158098498
• Molecular Formula: C50H83N11O23
• Molecular Weight: 1206.27 g/mol
• Exact Mass: 1205.57
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCOCCCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCCNC(=O)CO[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/C50H83N11O23/c1-4-12-75-18-20-79-22-23-80-21-19-78-15-7-40(70)61(10-16-76-13-5-8-55-38(68)28-81-43(34(66)26-62)45-41(57-30(2)64)32(59-49(51)52)24-36(83-45)47(71)72)11-17-77-14-6-9-56-39(69)29-82-44(35(67)27-63)46-42(58-31(3)65)33(60-50(53)54)25-37(84-46)48(73)74/h1,24-25,32-35,41-46,62-63,66-67H,5-23,26-29H2,2-3H3,(H,55,68)(H,56,69)(H,57,64)(H,58,65)(H,71,72)(H,73,74)(H4,51,52,59)(H4,53,54,60)/t32-,33-,34+,35+,41+,42+,43+,44+,45+,46+/m0/s1
• InChIKey: FOYOWYKZHDWJQY-ZWVJXNKASA-N
• XLogP: -7.54
• TPSA: 513.33 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.27
LogP ≤ 5	-7.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-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-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 158098498) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-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-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-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-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCC(=O)N(CCOCCCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCCNC(=O)CO[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-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is FOYOWYKZHDWJQY-ZWVJXNKASA-N. The full InChI is InChI=1S/C50H83N11O23/c1-4-12-75-18-20-79-22-23-80-21-19-78-15-7-40(70)61(10-16-76-13-5-8-55-38(68)28-81-43(34(66)26-62)45-41(57-30(2)64)32(59-49(51)52)24-36(83-45)47(71)72)11-17-77-14-6-9-56-39(69)29-82-44(35(67)27-63)46-42(58-31(3)65)33(60-50(53)54)25-37(84-46)48(73)74/h1,24-25,32-35,41-46,62-63,66-67H,5-23,26-29H2,2-3H3,(H,55,68)(H,56,69)(H,57,64)(H,58,65)(H,71,72)(H,73,74)(H4,51,52,59)(H4,53,54,60)/t32-,33-,34+,35+,41+,42+,43+,44+,45+,46+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1206.27 g/mol, XLogP of -7.54, 45 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[3-[2-[2-[3-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]propoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 158098498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).