(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C39H63N13O16 — CID 90665661

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-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)NCCCCCCCn2cc(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/C39H63N13O16/c1-19(55)46-28-22(48-36(40)41)14-26(34(59)60)65-32(28)30(24(57)17-53)67-38(63)44-11-7-4-3-5-9-13-52-16-21(50-51-52)10-6-8-12-45-39(64)68-31(25(58)18-54)33-29(47-20(2)56)23(49-37(42)43)15-27(66-33)35(61)62/h14-16,22-25,28-33,53-54,57-58H,3-13,17-18H2,1-2H3,(H,44,63)(H,45,64)(H,46,55)(H,47,56)(H,59,60)(H,61,62)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1
InChIKeyZRRIEOQUEJVUFM-BVXSRWBHSA-N
MW970.01 g/mol
LogP-4.52
Rot. Bonds27

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90665661) has the molecular formula C39H63N13O16 and a molecular weight of 970.01 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-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-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID90665661
Molecular FormulaC39H63N13O16
Molecular Weight970.01 g/mol
Exact Mass969.45
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-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)NCCCCCCCn2cc(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/C39H63N13O16/c1-19(55)46-28-22(48-36(40)41)14-26(34(59)60)65-32(28)30(24(57)17-53)67-38(63)44-11-7-4-3-5-9-13-52-16-21(50-51-52)10-6-8-12-45-39(64)68-31(25(58)18-54)33-29(47-20(2)56)23(49-37(42)43)15-27(66-33)35(61)62/h14-16,22-25,28-33,53-54,57-58H,3-13,17-18H2,1-2H3,(H,44,63)(H,45,64)(H,46,55)(H,47,56)(H,59,60)(H,61,62)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1
InChIKeyZRRIEOQUEJVUFM-BVXSRWBHSA-N
XLogP-4.52
TPSA468.35 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.01
LogP ≤ 5-4.52
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-[7-[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]heptylcarbamoyloxy]-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-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90665661) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-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-[7-[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]heptylcarbamoyloxy]-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-[7-[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]heptylcarbamoyloxy]-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)NCCCCCCCn2cc(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-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ZRRIEOQUEJVUFM-BVXSRWBHSA-N. The full InChI is InChI=1S/C39H63N13O16/c1-19(55)46-28-22(48-36(40)41)14-26(34(59)60)65-32(28)30(24(57)17-53)67-38(63)44-11-7-4-3-5-9-13-52-16-21(50-51-52)10-6-8-12-45-39(64)68-31(25(58)18-54)33-29(47-20(2)56)23(49-37(42)43)15-27(66-33)35(61)62/h14-16,22-25,28-33,53-54,57-58H,3-13,17-18H2,1-2H3,(H,44,63)(H,45,64)(H,46,55)(H,47,56)(H,59,60)(H,61,62)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 970.01 g/mol, XLogP of -4.52, 27 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-[7-[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]heptylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90665661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).