[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate

C40H63N9O11S — CID 134558071

About [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate

[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate (PubChem CID 134558071) has the molecular formula C40H63N9O11S and a molecular weight of 878.06 g/mol. Its IUPAC name is [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate.

Molecular Properties

• Compound Name: [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate
• PubChem CID: 134558071
• Molecular Formula: C40H63N9O11S
• Molecular Weight: 878.06 g/mol
• Exact Mass: 877.44
• IUPAC Name: [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate
• SMILES: CCC(C)n1cc(CNC(=O)c2ccc(S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN3CCOCC3)cc2)nn1
• InChI: InChI=1S/C40H63N9O11S/c1-9-27(6)49-22-30(46-47-49)20-42-38(54)29-10-12-31(13-11-29)61(57,58)60-24-40(8,56)36(52)32(18-25(2)3)45-37(53)28(7)43-39(55)33(19-26(4)5)44-34(50)21-41-35(51)23-48-14-16-59-17-15-48/h10-13,22,25-28,32-33,56H,9,14-21,23-24H2,1-8H3,(H,41,51)(H,42,54)(H,43,55)(H,44,50)(H,45,53)/t27?,28-,32-,33-,40?/m0/s1
• InChIKey: MLPMJEGABIXJFI-RBCJYDPDSA-N
• XLogP: 0.22
• TPSA: 269.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.06
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

The IUPAC name of [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate (CID 134558071) is [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate.

What is the SMILES notation for [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

The canonical SMILES for [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate is CCC(C)n1cc(CNC(=O)c2ccc(S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN3CCOCC3)cc2)nn1.

What is the InChIKey of [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

The InChIKey is MLPMJEGABIXJFI-RBCJYDPDSA-N. The full InChI is InChI=1S/C40H63N9O11S/c1-9-27(6)49-22-30(46-47-49)20-42-38(54)29-10-12-31(13-11-29)61(57,58)60-24-40(8,56)36(52)32(18-25(2)3)45-37(53)28(7)43-39(55)33(19-26(4)5)44-34(50)21-41-35(51)23-48-14-16-59-17-15-48/h10-13,22,25-28,32-33,56H,9,14-21,23-24H2,1-8H3,(H,41,51)(H,42,54)(H,43,55)(H,44,50)(H,45,53)/t27?,28-,32-,33-,40?/m0/s1.

What are the key properties of [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate has a molecular weight of 878.06 g/mol, XLogP of 0.22, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-oxoheptyl] 4-[(1-butan-2-yltriazol-4-yl)methylcarbamoyl]benzenesulfonate is sourced from PubChem (CID 134558071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).