(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C63H104N18O27 — CID 6480988

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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)NCCCCCCNC(=O)CC(CC(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)C(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C63H104N18O27/c1-30(85)76-45-34(79-58(64)65)24-40(55(94)95)103-51(45)48(37(88)27-82)106-61(100)73-19-13-7-4-10-16-70-43(91)22-33(54(93)72-18-12-6-9-15-21-75-63(102)108-50(39(90)29-84)53-47(78-32(3)87)36(81-60(68)69)26-42(105-53)57(98)99)23-44(92)71-17-11-5-8-14-20-74-62(101)107-49(38(89)28-83)52-46(77-31(2)86)35(80-59(66)67)25-41(104-52)56(96)97/h24-26,33-39,45-53,82-84,88-90H,4-23,27-29H2,1-3H3,(H,70,91)(H,71,92)(H,72,93)(H,73,100)(H,74,101)(H,75,102)(H,76,85)(H,77,86)(H,78,87)(H,94,95)(H,96,97)(H,98,99)(H4,64,65,79)(H4,66,67,80)(H4,68,69,81)/t34-,35-,36-,37+,38+,39+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m0/s1
InChIKeyIMULGKNFILUHDV-KEGIZNEKSA-N
MW1545.62 g/mol
LogP-7.70
Rot. Bonds47

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6480988) has the molecular formula C63H104N18O27 and a molecular weight of 1545.62 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6480988
Molecular FormulaC63H104N18O27
Molecular Weight1545.62 g/mol
Exact Mass1544.73
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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)NCCCCCCNC(=O)CC(CC(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)C(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C63H104N18O27/c1-30(85)76-45-34(79-58(64)65)24-40(55(94)95)103-51(45)48(37(88)27-82)106-61(100)73-19-13-7-4-10-16-70-43(91)22-33(54(93)72-18-12-6-9-15-21-75-63(102)108-50(39(90)29-84)53-47(78-32(3)87)36(81-60(68)69)26-42(105-53)57(98)99)23-44(92)71-17-11-5-8-14-20-74-62(101)107-49(38(89)28-83)52-46(77-31(2)86)35(80-59(66)67)25-41(104-52)56(96)97/h24-26,33-39,45-53,82-84,88-90H,4-23,27-29H2,1-3H3,(H,70,91)(H,71,92)(H,72,93)(H,73,100)(H,74,101)(H,75,102)(H,76,85)(H,77,86)(H,78,87)(H,94,95)(H,96,97)(H,98,99)(H4,64,65,79)(H4,66,67,80)(H4,68,69,81)/t34-,35-,36-,37+,38+,39+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m0/s1
InChIKeyIMULGKNFILUHDV-KEGIZNEKSA-N
XLogP-7.70
TPSA743.76 Ų
H-Bond Donors24
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.62
LogP ≤ 5-7.70
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6480988) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-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)NCCCCCCNC(=O)CC(CC(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)C(=O)NCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)[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-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is IMULGKNFILUHDV-KEGIZNEKSA-N. The full InChI is InChI=1S/C63H104N18O27/c1-30(85)76-45-34(79-58(64)65)24-40(55(94)95)103-51(45)48(37(88)27-82)106-61(100)73-19-13-7-4-10-16-70-43(91)22-33(54(93)72-18-12-6-9-15-21-75-63(102)108-50(39(90)29-84)53-47(78-32(3)87)36(81-60(68)69)26-42(105-53)57(98)99)23-44(92)71-17-11-5-8-14-20-74-62(101)107-49(38(89)28-83)52-46(77-31(2)86)35(80-59(66)67)25-41(104-52)56(96)97/h24-26,33-39,45-53,82-84,88-90H,4-23,27-29H2,1-3H3,(H,70,91)(H,71,92)(H,72,93)(H,73,100)(H,74,101)(H,75,102)(H,76,85)(H,77,86)(H,78,87)(H,94,95)(H,96,97)(H,98,99)(H4,64,65,79)(H4,66,67,80)(H4,68,69,81)/t34-,35-,36-,37+,38+,39+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1545.62 g/mol, XLogP of -7.70, 47 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[5-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-3-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]-5-oxopentanoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6480988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).