[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate

C53H71N7O11S — CID 153004320

About [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate (PubChem CID 153004320) has the molecular formula C53H71N7O11S and a molecular weight of 1014.26 g/mol. Its IUPAC name is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate.

Molecular Properties

• Compound Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate
• PubChem CID: 153004320
• Molecular Formula: C53H71N7O11S
• Molecular Weight: 1014.26 g/mol
• Exact Mass: 1013.49
• IUPAC Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(C(=O)NCc2cn(C)nn2)cc1
• InChI: InChI=1S/C53H71N7O11S/c1-36(2)27-46(55-51(65)41(18-17-38-13-9-7-10-14-38)30-44(61)34-60-23-25-70-26-24-60)48(62)31-42(29-39-15-11-8-12-16-39)52(66)56-47(28-37(3)4)49(63)53(5,67)35-71-72(68,69)45-21-19-40(20-22-45)50(64)54-32-43-33-59(6)58-57-43/h7-16,19-22,33,36-37,41-42,46-47,67H,17-18,23-32,34-35H2,1-6H3,(H,54,64)(H,55,65)(H,56,66)/t41-,42-,46+,47+,53?/m1/s1
• InChIKey: UYTWMSVEGDTGLI-CELJJFIDSA-N
• XLogP: 4.19
• TPSA: 245.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.26
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
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)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

The IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate (CID 153004320) is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate.

What is the SMILES notation for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

The canonical SMILES for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(C(=O)NCc2cn(C)nn2)cc1.

What is the InChIKey of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

The InChIKey is UYTWMSVEGDTGLI-CELJJFIDSA-N. The full InChI is InChI=1S/C53H71N7O11S/c1-36(2)27-46(55-51(65)41(18-17-38-13-9-7-10-14-38)30-44(61)34-60-23-25-70-26-24-60)48(62)31-42(29-39-15-11-8-12-16-39)52(66)56-47(28-37(3)4)49(63)53(5,67)35-71-72(68,69)45-21-19-40(20-22-45)50(64)54-32-43-33-59(6)58-57-43/h7-16,19-22,33,36-37,41-42,46-47,67H,17-18,23-32,34-35H2,1-6H3,(H,54,64)(H,55,65)(H,56,66)/t41-,42-,46+,47+,53?/m1/s1.

What are the key properties of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate?

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate has a molecular weight of 1014.26 g/mol, XLogP of 4.19, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate is sourced from PubChem (CID 153004320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).