(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C43H71N13O16 — CID 90665662

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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)NCCCCCCCCc2cn(CCCCCCCNC(=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/C43H71N13O16/c1-23(59)50-32-26(52-40(44)45)18-30(38(63)64)69-36(32)34(28(61)21-57)71-42(67)48-15-11-7-4-3-6-10-14-25-20-56(55-54-25)17-13-9-5-8-12-16-49-43(68)72-35(29(62)22-58)37-33(51-24(2)60)27(53-41(46)47)19-31(70-37)39(65)66/h18-20,26-29,32-37,57-58,61-62H,3-17,21-22H2,1-2H3,(H,48,67)(H,49,68)(H,50,59)(H,51,60)(H,63,64)(H,65,66)(H4,44,45,52)(H4,46,47,53)/t26-,27-,28+,29+,32+,33+,34+,35+,36+,37+/m0/s1
InChIKeyYRDZTIWSUHENEO-NULBBPQXSA-N
MW1026.12 g/mol
LogP-2.96
Rot. Bonds31

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665662) has the molecular formula C43H71N13O16 and a molecular weight of 1026.12 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID90665662
Molecular FormulaC43H71N13O16
Molecular Weight1026.12 g/mol
Exact Mass1025.51
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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)NCCCCCCCCc2cn(CCCCCCCNC(=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/C43H71N13O16/c1-23(59)50-32-26(52-40(44)45)18-30(38(63)64)69-36(32)34(28(61)21-57)71-42(67)48-15-11-7-4-3-6-10-14-25-20-56(55-54-25)17-13-9-5-8-12-16-49-43(68)72-35(29(62)22-58)37-33(51-24(2)60)27(53-41(46)47)19-31(70-37)39(65)66/h18-20,26-29,32-37,57-58,61-62H,3-17,21-22H2,1-2H3,(H,48,67)(H,49,68)(H,50,59)(H,51,60)(H,63,64)(H,65,66)(H4,44,45,52)(H4,46,47,53)/t26-,27-,28+,29+,32+,33+,34+,35+,36+,37+/m0/s1
InChIKeyYRDZTIWSUHENEO-NULBBPQXSA-N
XLogP-2.96
TPSA468.35 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.12
LogP ≤ 5-2.96
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'}

Analyze (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665662) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-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)NCCCCCCCCc2cn(CCCCCCCNC(=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-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YRDZTIWSUHENEO-NULBBPQXSA-N. The full InChI is InChI=1S/C43H71N13O16/c1-23(59)50-32-26(52-40(44)45)18-30(38(63)64)69-36(32)34(28(61)21-57)71-42(67)48-15-11-7-4-3-6-10-14-25-20-56(55-54-25)17-13-9-5-8-12-16-49-43(68)72-35(29(62)22-58)37-33(51-24(2)60)27(53-41(46)47)19-31(70-37)39(65)66/h18-20,26-29,32-37,57-58,61-62H,3-17,21-22H2,1-2H3,(H,48,67)(H,49,68)(H,50,59)(H,51,60)(H,63,64)(H,65,66)(H4,44,45,52)(H4,46,47,53)/t26-,27-,28+,29+,32+,33+,34+,35+,36+,37+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1026.12 g/mol, XLogP of -2.96, 31 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-[8-[1-[7-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]heptyl]triazol-4-yl]octylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).