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

C37H59N13O16 — CID 90665667

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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(CCCCNC(=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/C37H59N13O16/c1-17(53)44-26-20(46-34(38)39)12-24(32(57)58)63-30(26)28(22(55)15-51)65-36(61)42-9-5-3-7-11-50-14-19(48-49-50)8-4-6-10-43-37(62)66-29(23(56)16-52)31-27(45-18(2)54)21(47-35(40)41)13-25(64-31)33(59)60/h12-14,20-23,26-31,51-52,55-56H,3-11,15-16H2,1-2H3,(H,42,61)(H,43,62)(H,44,53)(H,45,54)(H,57,58)(H,59,60)(H4,38,39,46)(H4,40,41,47)/t20-,21-,22+,23+,26+,27+,28+,29+,30+,31+/m0/s1
InChIKeyBSWAILVCOXMZEZ-LDYAYRTQSA-N
MW941.95 g/mol
LogP-5.30
Rot. Bonds25

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665667) has the molecular formula C37H59N13O16 and a molecular weight of 941.95 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID90665667
Molecular FormulaC37H59N13O16
Molecular Weight941.95 g/mol
Exact Mass941.42
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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(CCCCNC(=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/C37H59N13O16/c1-17(53)44-26-20(46-34(38)39)12-24(32(57)58)63-30(26)28(22(55)15-51)65-36(61)42-9-5-3-7-11-50-14-19(48-49-50)8-4-6-10-43-37(62)66-29(23(56)16-52)31-27(45-18(2)54)21(47-35(40)41)13-25(64-31)33(59)60/h12-14,20-23,26-31,51-52,55-56H,3-11,15-16H2,1-2H3,(H,42,61)(H,43,62)(H,44,53)(H,45,54)(H,57,58)(H,59,60)(H4,38,39,46)(H4,40,41,47)/t20-,21-,22+,23+,26+,27+,28+,29+,30+,31+/m0/s1
InChIKeyBSWAILVCOXMZEZ-LDYAYRTQSA-N
XLogP-5.30
TPSA468.35 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.95
LogP ≤ 5-5.30
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-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665667) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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(CCCCNC(=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-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is BSWAILVCOXMZEZ-LDYAYRTQSA-N. The full InChI is InChI=1S/C37H59N13O16/c1-17(53)44-26-20(46-34(38)39)12-24(32(57)58)63-30(26)28(22(55)15-51)65-36(61)42-9-5-3-7-11-50-14-19(48-49-50)8-4-6-10-43-37(62)66-29(23(56)16-52)31-27(45-18(2)54)21(47-35(40)41)13-25(64-31)33(59)60/h12-14,20-23,26-31,51-52,55-56H,3-11,15-16H2,1-2H3,(H,42,61)(H,43,62)(H,44,53)(H,45,54)(H,57,58)(H,59,60)(H4,38,39,46)(H4,40,41,47)/t20-,21-,22+,23+,26+,27+,28+,29+,30+,31+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]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-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 941.95 g/mol, XLogP of -5.30, 25 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-[5-[4-[4-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]butyl]triazol-1-yl]pentylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).