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

C33H51N13O16 — CID 90665665

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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)NCCCn2cc(CCNC(=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/C33H51N13O16/c1-13(49)40-22-16(42-30(34)35)8-20(28(53)54)59-26(22)24(18(51)11-47)61-32(57)38-5-3-7-46-10-15(44-45-46)4-6-39-33(58)62-25(19(52)12-48)27-23(41-14(2)50)17(43-31(36)37)9-21(60-27)29(55)56/h8-10,16-19,22-27,47-48,51-52H,3-7,11-12H2,1-2H3,(H,38,57)(H,39,58)(H,40,49)(H,41,50)(H,53,54)(H,55,56)(H4,34,35,42)(H4,36,37,43)/t16-,17-,18+,19+,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyDSZSOGZNDVLACH-ROHOTOPKSA-N
MW885.85 g/mol
LogP-6.87
Rot. Bonds21

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665665) has the molecular formula C33H51N13O16 and a molecular weight of 885.85 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID90665665
Molecular FormulaC33H51N13O16
Molecular Weight885.85 g/mol
Exact Mass885.36
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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)NCCCn2cc(CCNC(=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/C33H51N13O16/c1-13(49)40-22-16(42-30(34)35)8-20(28(53)54)59-26(22)24(18(51)11-47)61-32(57)38-5-3-7-46-10-15(44-45-46)4-6-39-33(58)62-25(19(52)12-48)27-23(41-14(2)50)17(43-31(36)37)9-21(60-27)29(55)56/h8-10,16-19,22-27,47-48,51-52H,3-7,11-12H2,1-2H3,(H,38,57)(H,39,58)(H,40,49)(H,41,50)(H,53,54)(H,55,56)(H4,34,35,42)(H4,36,37,43)/t16-,17-,18+,19+,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyDSZSOGZNDVLACH-ROHOTOPKSA-N
XLogP-6.87
TPSA468.35 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.85
LogP ≤ 5-6.87
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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665665) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-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)NCCCn2cc(CCNC(=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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DSZSOGZNDVLACH-ROHOTOPKSA-N. The full InChI is InChI=1S/C33H51N13O16/c1-13(49)40-22-16(42-30(34)35)8-20(28(53)54)59-26(22)24(18(51)11-47)61-32(57)38-5-3-7-46-10-15(44-45-46)4-6-39-33(58)62-25(19(52)12-48)27-23(41-14(2)50)17(43-31(36)37)9-21(60-27)29(55)56/h8-10,16-19,22-27,47-48,51-52H,3-7,11-12H2,1-2H3,(H,38,57)(H,39,58)(H,40,49)(H,41,50)(H,53,54)(H,55,56)(H4,34,35,42)(H4,36,37,43)/t16-,17-,18+,19+,22+,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 885.85 g/mol, XLogP of -6.87, 21 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-[3-[4-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethyl]triazol-1-yl]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).