[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate

C42H61N10O11PS — CID 134212979

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

[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate (PubChem CID 134212979) has the molecular formula C42H61N10O11PS and a molecular weight of 945.05 g/mol. Its IUPAC name is [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate.

Molecular Properties

• Compound Name: [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
• PubChem CID: 134212979
• Molecular Formula: C42H61N10O11PS
• Molecular Weight: 945.05 g/mol
• Exact Mass: 944.40
• IUPAC Name: [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(NC(=O)NCc2cn(PCc3ccccc3)nn2)cc1
• InChI: InChI=1S/C42H61N10O11PS/c1-28(2)19-34(47-37(54)23-44-40(57)35(20-29(3)4)48-36(53)22-43-38(55)25-51-15-17-62-18-16-51)39(56)42(5,59)27-63-65(60,61)33-13-11-31(12-14-33)46-41(58)45-21-32-24-52(50-49-32)64-26-30-9-7-6-8-10-30/h6-14,24,28-29,34-35,59,64H,15-23,25-27H2,1-5H3,(H,43,55)(H,44,57)(H,47,54)(H,48,53)(H2,45,46,58)/t34-,35-,42?/m0/s1
• InChIKey: GXQYSHWZDZEPQU-DQJMMVKHSA-N
• XLogP: 0.89
• TPSA: 281.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.05
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate (CID 134212979) is [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate.

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

The canonical SMILES for [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate is CC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(NC(=O)NCc2cn(PCc3ccccc3)nn2)cc1.

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

The InChIKey is GXQYSHWZDZEPQU-DQJMMVKHSA-N. The full InChI is InChI=1S/C42H61N10O11PS/c1-28(2)19-34(47-37(54)23-44-40(57)35(20-29(3)4)48-36(53)22-43-38(55)25-51-15-17-62-18-16-51)39(56)42(5,59)27-63-65(60,61)33-13-11-31(12-14-33)46-41(58)45-21-32-24-52(50-49-32)64-26-30-9-7-6-8-10-30/h6-14,24,28-29,34-35,59,64H,15-23,25-27H2,1-5H3,(H,43,55)(H,44,57)(H,47,54)(H,48,53)(H2,45,46,58)/t34-,35-,42?/m0/s1.

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

[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate has a molecular weight of 945.05 g/mol, XLogP of 0.89, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate is sourced from PubChem (CID 134212979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).