[1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate

C34H53ClN6O12S — CID 25076064

About [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate

[1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate (PubChem CID 25076064) has the molecular formula C34H53ClN6O12S and a molecular weight of 805.35 g/mol. Its IUPAC name is [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate
• PubChem CID: 25076064
• Molecular Formula: C34H53ClN6O12S
• Molecular Weight: 805.35 g/mol
• Exact Mass: 804.31
• IUPAC Name: [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate
• SMILES: CC(C)[C@@H](O[C@H]1OC[C@@H](O)C(O)C1O)C(NC(=O)C(Cc1ccccc1)OS(=O)(=O)O)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(Cl)CC21
• InChI: InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20?,21?,22?,23?,24-,25?,26?,27?,28?,29-,33-/m1/s1
• InChIKey: DZCMECJEYSAXKP-LOBBAUCLSA-N
• XLogP: -1.07
• TPSA: 285.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.35
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate?

The IUPAC name of [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate (CID 25076064) is [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate.

What is the SMILES notation for [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate?

The canonical SMILES for [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate is CC(C)[C@@H](O[C@H]1OC[C@@H](O)C(O)C1O)C(NC(=O)C(Cc1ccccc1)OS(=O)(=O)O)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(Cl)CC21.

What is the InChIKey of [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate?

The InChIKey is DZCMECJEYSAXKP-LOBBAUCLSA-N. The full InChI is InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20?,21?,22?,23?,24-,25?,26?,27?,28?,29-,33-/m1/s1.

What are the key properties of [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate?

[1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate has a molecular weight of 805.35 g/mol, XLogP of -1.07, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 25076064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).