(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C45H72N16O16 — CID 90665664

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCn2cc(CCCCCc3cn(CCCCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C45H72N16O16/c1-24(64)52-34-28(54-42(46)47)18-32(40(68)69)74-38(34)36(30(66)22-62)76-44(72)50-14-8-4-10-16-60-20-26(56-58-60)12-6-3-7-13-27-21-61(59-57-27)17-11-5-9-15-51-45(73)77-37(31(67)23-63)39-35(53-25(2)65)29(55-43(48)49)19-33(75-39)41(70)71/h18-21,28-31,34-39,62-63,66-67H,3-17,22-23H2,1-2H3,(H,50,72)(H,51,73)(H,52,64)(H,53,65)(H,68,69)(H,70,71)(H4,46,47,54)(H4,48,49,55)/t28-,29-,30+,31+,34+,35+,36+,37+,38+,39+/m0/s1
InChIKeyFIEOAMJWPOPHIM-JOXSXFRGSA-N
MW1093.17 g/mol
LogP-3.91
Rot. Bonds32

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665664) has the molecular formula C45H72N16O16 and a molecular weight of 1093.17 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-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-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID90665664
Molecular FormulaC45H72N16O16
Molecular Weight1093.17 g/mol
Exact Mass1092.53
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCn2cc(CCCCCc3cn(CCCCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C45H72N16O16/c1-24(64)52-34-28(54-42(46)47)18-32(40(68)69)74-38(34)36(30(66)22-62)76-44(72)50-14-8-4-10-16-60-20-26(56-58-60)12-6-3-7-13-27-21-61(59-57-27)17-11-5-9-15-51-45(73)77-37(31(67)23-63)39-35(53-25(2)65)29(55-43(48)49)19-33(75-39)41(70)71/h18-21,28-31,34-39,62-63,66-67H,3-17,22-23H2,1-2H3,(H,50,72)(H,51,73)(H,52,64)(H,53,65)(H,68,69)(H,70,71)(H4,46,47,54)(H4,48,49,55)/t28-,29-,30+,31+,34+,35+,36+,37+,38+,39+/m0/s1
InChIKeyFIEOAMJWPOPHIM-JOXSXFRGSA-N
XLogP-3.91
TPSA499.06 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.17
LogP ≤ 5-3.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-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-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665664) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-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-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-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-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCn2cc(CCCCCc3cn(CCCCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is FIEOAMJWPOPHIM-JOXSXFRGSA-N. The full InChI is InChI=1S/C45H72N16O16/c1-24(64)52-34-28(54-42(46)47)18-32(40(68)69)74-38(34)36(30(66)22-62)76-44(72)50-14-8-4-10-16-60-20-26(56-58-60)12-6-3-7-13-27-21-61(59-57-27)17-11-5-9-15-51-45(73)77-37(31(67)23-63)39-35(53-25(2)65)29(55-43(48)49)19-33(75-39)41(70)71/h18-21,28-31,34-39,62-63,66-67H,3-17,22-23H2,1-2H3,(H,50,72)(H,51,73)(H,52,64)(H,53,65)(H,68,69)(H,70,71)(H4,46,47,54)(H4,48,49,55)/t28-,29-,30+,31+,34+,35+,36+,37+,38+,39+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1093.17 g/mol, XLogP of -3.91, 32 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[5-[1-[5-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]pentyl]triazol-4-yl]pentyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).