(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C50H85N13O22 — CID 176737554

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 176737554) has the molecular formula C50H85N13O22 and a molecular weight of 1220.30 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 176737554
• Molecular Formula: C50H85N13O22
• Molecular Weight: 1220.30 g/mol
• Exact Mass: 1219.59
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCN(C)/C(=N\C)N(CCOCCNC(=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)CCOCCNC(=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/C50H85N13O22/c1-6-12-76-18-20-80-22-23-81-21-19-79-15-9-62(5)50(55-4)63(10-16-77-13-7-56-38(70)28-82-42(34(68)26-64)44-40(58-30(2)66)32(60-48(51)52)24-36(84-44)46(72)73)11-17-78-14-8-57-39(71)29-83-43(35(69)27-65)45-41(59-31(3)67)33(61-49(53)54)25-37(85-45)47(74)75/h1,24-25,32-35,40-45,64-65,68-69H,7-23,26-29H2,2-5H3,(H,56,70)(H,57,71)(H,58,66)(H,59,67)(H,72,73)(H,74,75)(H4,51,52,60)(H4,53,54,61)/b55-50+/t32-,33-,34+,35+,40+,41+,42+,43+,44+,45+/m0/s1
• InChIKey: KWVGYUMGQCAKNC-GAKSIRORSA-N
• XLogP: -8.32
• TPSA: 511.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.30
LogP ≤ 5	-8.32
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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 176737554) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCN(C)/C(=N\C)N(CCOCCNC(=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)CCOCCNC(=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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is KWVGYUMGQCAKNC-GAKSIRORSA-N. The full InChI is InChI=1S/C50H85N13O22/c1-6-12-76-18-20-80-22-23-81-21-19-79-15-9-62(5)50(55-4)63(10-16-77-13-7-56-38(70)28-82-42(34(68)26-64)44-40(58-30(2)66)32(60-48(51)52)24-36(84-44)46(72)73)11-17-78-14-8-57-39(71)29-83-43(35(69)27-65)45-41(59-31(3)67)33(61-49(53)54)25-37(85-45)47(74)75/h1,24-25,32-35,40-45,64-65,68-69H,7-23,26-29H2,2-5H3,(H,56,70)(H,57,71)(H,58,66)(H,59,67)(H,72,73)(H,74,75)(H4,51,52,60)(H4,53,54,61)/b55-50+/t32-,33-,34+,35+,40+,41+,42+,43+,44+,45+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1220.30 g/mol, XLogP of -8.32, 43 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-[2-[2-[2-[2-[[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]ethoxy]ethyl-[N,N'-dimethyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 176737554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).