1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

C34H58N8O20 — CID 24969862

IUPAC1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2O[C@H](COCC(=O)NCCN(CCCNC(=O)COC3OC(CO)C(O)C(O)C3O)CCCNC(=O)COC3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C34H58N8O20/c35-30(56)31-39-15-42(40-31)32-27(53)24(50)18(60-32)11-57-12-19(45)38-5-8-41(6-1-3-36-20(46)13-58-33-28(54)25(51)22(48)16(9-43)61-33)7-2-4-37-21(47)14-59-34-29(55)26(52)23(49)17(10-44)62-34/h15-18,22-29,32-34,43-44,48-55H,1-14H2,(H2,35,56)(H,36,46)(H,37,47)(H,38,45)/t16?,17?,18-,22?,23?,24-,25?,26?,27-,28?,29?,32-,33?,34?/m1/s1
InChIKeyAJZICYVPGGXAIV-VNACQMFNSA-N
MW898.87 g/mol
LogP-9.92
Rot. Bonds25

About 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 24969862) has the molecular formula C34H58N8O20 and a molecular weight of 898.87 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID24969862
Molecular FormulaC34H58N8O20
Molecular Weight898.87 g/mol
Exact Mass898.38
IUPAC Name1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2O[C@H](COCC(=O)NCCN(CCCNC(=O)COC3OC(CO)C(O)C(O)C3O)CCCNC(=O)COC3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C34H58N8O20/c35-30(56)31-39-15-42(40-31)32-27(53)24(50)18(60-32)11-57-12-19(45)38-5-8-41(6-1-3-36-20(46)13-58-33-28(54)25(51)22(48)16(9-43)61-33)7-2-4-37-21(47)14-59-34-29(55)26(52)23(49)17(10-44)62-34/h15-18,22-29,32-34,43-44,48-55H,1-14H2,(H2,35,56)(H,36,46)(H,37,47)(H,38,45)/t16?,17?,18-,22?,23?,24-,25?,26?,27-,28?,29?,32-,33?,34?/m1/s1
InChIKeyAJZICYVPGGXAIV-VNACQMFNSA-N
XLogP-9.92
TPSA422.02 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.87
LogP ≤ 5-9.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 24969862) is 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@@H]2O[C@H](COCC(=O)NCCN(CCCNC(=O)COC3OC(CO)C(O)C(O)C3O)CCCNC(=O)COC3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is AJZICYVPGGXAIV-VNACQMFNSA-N. The full InChI is InChI=1S/C34H58N8O20/c35-30(56)31-39-15-42(40-31)32-27(53)24(50)18(60-32)11-57-12-19(45)38-5-8-41(6-1-3-36-20(46)13-58-33-28(54)25(51)22(48)16(9-43)61-33)7-2-4-37-21(47)14-59-34-29(55)26(52)23(49)17(10-44)62-34/h15-18,22-29,32-34,43-44,48-55H,1-14H2,(H2,35,56)(H,36,46)(H,37,47)(H,38,45)/t16?,17?,18-,22?,23?,24-,25?,26?,27-,28?,29?,32-,33?,34?/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 898.87 g/mol, XLogP of -9.92, 25 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24969862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).