(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C66H108N18O27 — CID 6480989

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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)C2CC(C(=O)NCCCCCCNC(=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)CC(C(=O)NCCCCCCNC(=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)C2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C66H108N18O27/c1-31(88)79-46-37(82-61(67)68)25-43(58(97)98)106-52(46)49(40(91)28-85)109-64(103)76-19-13-7-4-10-16-73-55(94)34-22-35(56(95)74-17-11-5-8-14-20-77-65(104)110-50(41(92)29-86)53-47(80-32(2)89)38(83-62(69)70)26-44(107-53)59(99)100)24-36(23-34)57(96)75-18-12-6-9-15-21-78-66(105)111-51(42(93)30-87)54-48(81-33(3)90)39(84-63(71)72)27-45(108-54)60(101)102/h25-27,34-42,46-54,85-87,91-93H,4-24,28-30H2,1-3H3,(H,73,94)(H,74,95)(H,75,96)(H,76,103)(H,77,104)(H,78,105)(H,79,88)(H,80,89)(H,81,90)(H,97,98)(H,99,100)(H,101,102)(H4,67,68,82)(H4,69,70,83)(H4,71,72,84)/t34?,35?,36?,37-,38-,39-,40+,41+,42+,46+,47+,48+,49+,50+,51+,52+,53+,54+/m0/s1
InChIKeyRUVWXMQVZDQYSQ-JHZXOJEYSA-N
MW1585.69 g/mol
LogP-7.07
Rot. Bonds45

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6480989) has the molecular formula C66H108N18O27 and a molecular weight of 1585.69 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6480989
Molecular FormulaC66H108N18O27
Molecular Weight1585.69 g/mol
Exact Mass1584.76
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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)C2CC(C(=O)NCCCCCCNC(=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)CC(C(=O)NCCCCCCNC(=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)C2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C66H108N18O27/c1-31(88)79-46-37(82-61(67)68)25-43(58(97)98)106-52(46)49(40(91)28-85)109-64(103)76-19-13-7-4-10-16-73-55(94)34-22-35(56(95)74-17-11-5-8-14-20-77-65(104)110-50(41(92)29-86)53-47(80-32(2)89)38(83-62(69)70)26-44(107-53)59(99)100)24-36(23-34)57(96)75-18-12-6-9-15-21-78-66(105)111-51(42(93)30-87)54-48(81-33(3)90)39(84-63(71)72)27-45(108-54)60(101)102/h25-27,34-42,46-54,85-87,91-93H,4-24,28-30H2,1-3H3,(H,73,94)(H,74,95)(H,75,96)(H,76,103)(H,77,104)(H,78,105)(H,79,88)(H,80,89)(H,81,90)(H,97,98)(H,99,100)(H,101,102)(H4,67,68,82)(H4,69,70,83)(H4,71,72,84)/t34?,35?,36?,37-,38-,39-,40+,41+,42+,46+,47+,48+,49+,50+,51+,52+,53+,54+/m0/s1
InChIKeyRUVWXMQVZDQYSQ-JHZXOJEYSA-N
XLogP-7.07
TPSA743.76 Ų
H-Bond Donors24
H-Bond Acceptors27
Rotatable Bonds45
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.69
LogP ≤ 5-7.07
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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6480989) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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-[[3,5-bis[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]cyclohexanecarbonyl]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-[[3,5-bis[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]cyclohexanecarbonyl]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)C2CC(C(=O)NCCCCCCNC(=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)CC(C(=O)NCCCCCCNC(=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)C2)[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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RUVWXMQVZDQYSQ-JHZXOJEYSA-N. The full InChI is InChI=1S/C66H108N18O27/c1-31(88)79-46-37(82-61(67)68)25-43(58(97)98)106-52(46)49(40(91)28-85)109-64(103)76-19-13-7-4-10-16-73-55(94)34-22-35(56(95)74-17-11-5-8-14-20-77-65(104)110-50(41(92)29-86)53-47(80-32(2)89)38(83-62(69)70)26-44(107-53)59(99)100)24-36(23-34)57(96)75-18-12-6-9-15-21-78-66(105)111-51(42(93)30-87)54-48(81-33(3)90)39(84-63(71)72)27-45(108-54)60(101)102/h25-27,34-42,46-54,85-87,91-93H,4-24,28-30H2,1-3H3,(H,73,94)(H,74,95)(H,75,96)(H,76,103)(H,77,104)(H,78,105)(H,79,88)(H,80,89)(H,81,90)(H,97,98)(H,99,100)(H,101,102)(H4,67,68,82)(H4,69,70,83)(H4,71,72,84)/t34?,35?,36?,37-,38-,39-,40+,41+,42+,46+,47+,48+,49+,50+,51+,52+,53+,54+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[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]cyclohexanecarbonyl]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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1585.69 g/mol, XLogP of -7.07, 45 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-[[3,5-bis[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]cyclohexanecarbonyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6480989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).