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

C35H55N13O16 — CID 90665666

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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)NCCCCc2cn(CCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]3NC(C)=O)[C@H](O)CO)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C35H55N13O16/c1-15(51)42-24-18(44-32(36)37)10-22(30(55)56)61-28(24)26(20(53)13-49)63-34(59)40-7-4-3-6-17-12-48(47-46-17)9-5-8-41-35(60)64-27(21(54)14-50)29-25(43-16(2)52)19(45-33(38)39)11-23(62-29)31(57)58/h10-12,18-21,24-29,49-50,53-54H,3-9,13-14H2,1-2H3,(H,40,59)(H,41,60)(H,42,51)(H,43,52)(H,55,56)(H,57,58)(H4,36,37,44)(H4,38,39,45)/t18-,19-,20+,21+,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyBUZVBQWEPJJXRM-XUGABSMISA-N
MW913.90 g/mol
LogP-6.09
Rot. Bonds23

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665666) has the molecular formula C35H55N13O16 and a molecular weight of 913.90 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID90665666
Molecular FormulaC35H55N13O16
Molecular Weight913.90 g/mol
Exact Mass913.39
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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)NCCCCc2cn(CCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]3NC(C)=O)[C@H](O)CO)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C35H55N13O16/c1-15(51)42-24-18(44-32(36)37)10-22(30(55)56)61-28(24)26(20(53)13-49)63-34(59)40-7-4-3-6-17-12-48(47-46-17)9-5-8-41-35(60)64-27(21(54)14-50)29-25(43-16(2)52)19(45-33(38)39)11-23(62-29)31(57)58/h10-12,18-21,24-29,49-50,53-54H,3-9,13-14H2,1-2H3,(H,40,59)(H,41,60)(H,42,51)(H,43,52)(H,55,56)(H,57,58)(H4,36,37,44)(H4,38,39,45)/t18-,19-,20+,21+,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyBUZVBQWEPJJXRM-XUGABSMISA-N
XLogP-6.09
TPSA468.35 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.90
LogP ≤ 5-6.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

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-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665666) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-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)NCCCCc2cn(CCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]3NC(C)=O)[C@H](O)CO)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-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is BUZVBQWEPJJXRM-XUGABSMISA-N. The full InChI is InChI=1S/C35H55N13O16/c1-15(51)42-24-18(44-32(36)37)10-22(30(55)56)61-28(24)26(20(53)13-49)63-34(59)40-7-4-3-6-17-12-48(47-46-17)9-5-8-41-35(60)64-27(21(54)14-50)29-25(43-16(2)52)19(45-33(38)39)11-23(62-29)31(57)58/h10-12,18-21,24-29,49-50,53-54H,3-9,13-14H2,1-2H3,(H,40,59)(H,41,60)(H,42,51)(H,43,52)(H,55,56)(H,57,58)(H4,36,37,44)(H4,38,39,45)/t18-,19-,20+,21+,24+,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 913.90 g/mol, XLogP of -6.09, 23 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[4-[1-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propyl]triazol-4-yl]butylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).