1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide

C35H59N9O21 — CID 24969861

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H](NC(=O)COC1OC(CO)C(O)C(O)C1O)C(=O)NCC(CNC[C@H](C)NC(=O)COC1OC(CO)C(O)C(O)C1O)NC(=O)COC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H59N9O21/c1-13(40-20(48)10-61-34-28(56)25(53)22(50)16(6-45)64-34)3-37-4-15(5-38-32(59)14(2)41-21(49)11-62-35-29(57)26(54)23(51)17(7-46)65-35)42-19(47)9-60-8-18-24(52)27(55)33(63-18)44-12-39-31(43-44)30(36)58/h12-18,22-29,33-35,37,45-46,50-57H,3-11H2,1-2H3,(H2,36,58)(H,38,59)(H,40,48)(H,41,49)(H,42,47)/t13-,14-,15?,16?,17?,18+,22?,23?,24+,25?,26?,27+,28?,29?,33+,34?,35?/m0/s1
InChIKeyFTFACUKYNLPQIJ-QGZXRPHKSA-N
MW941.90 g/mol
LogP-11.15
Rot. Bonds24

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 24969861) has the molecular formula C35H59N9O21 and a molecular weight of 941.90 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID24969861
Molecular FormulaC35H59N9O21
Molecular Weight941.90 g/mol
Exact Mass941.38
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H](NC(=O)COC1OC(CO)C(O)C(O)C1O)C(=O)NCC(CNC[C@H](C)NC(=O)COC1OC(CO)C(O)C(O)C1O)NC(=O)COC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H59N9O21/c1-13(40-20(48)10-61-34-28(56)25(53)22(50)16(6-45)64-34)3-37-4-15(5-38-32(59)14(2)41-21(49)11-62-35-29(57)26(54)23(51)17(7-46)65-35)42-19(47)9-60-8-18-24(52)27(55)33(63-18)44-12-39-31(43-44)30(36)58/h12-18,22-29,33-35,37,45-46,50-57H,3-11H2,1-2H3,(H2,36,58)(H,38,59)(H,40,48)(H,41,49)(H,42,47)/t13-,14-,15?,16?,17?,18+,22?,23?,24+,25?,26?,27+,28?,29?,33+,34?,35?/m0/s1
InChIKeyFTFACUKYNLPQIJ-QGZXRPHKSA-N
XLogP-11.15
TPSA459.91 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.90
LogP ≤ 5-11.15
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide
CID 71130265
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
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate
CID 10897258
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,5R)-2,6-diamino-5-hydroxyhexanoate
CID 10221855
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 24969861) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide is C[C@H](NC(=O)COC1OC(CO)C(O)C(O)C1O)C(=O)NCC(CNC[C@H](C)NC(=O)COC1OC(CO)C(O)C(O)C1O)NC(=O)COC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FTFACUKYNLPQIJ-QGZXRPHKSA-N. The full InChI is InChI=1S/C35H59N9O21/c1-13(40-20(48)10-61-34-28(56)25(53)22(50)16(6-45)64-34)3-37-4-15(5-38-32(59)14(2)41-21(49)11-62-35-29(57)26(54)23(51)17(7-46)65-35)42-19(47)9-60-8-18-24(52)27(55)33(63-18)44-12-39-31(43-44)30(36)58/h12-18,22-29,33-35,37,45-46,50-57H,3-11H2,1-2H3,(H2,36,58)(H,38,59)(H,40,48)(H,41,49)(H,42,47)/t13-,14-,15?,16?,17?,18+,22?,23?,24+,25?,26?,27+,28?,29?,33+,34?,35?/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 941.90 g/mol, XLogP of -11.15, 24 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[2-oxo-2-[[1-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]propan-2-yl]amino]ethoxy]methyl]oxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24969861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).