[(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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate

C56H73N3O13S — CID 160729129

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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate

[(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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate (PubChem CID 160729129) has the molecular formula C56H73N3O13S and a molecular weight of 1028.27 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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate.

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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate
• PubChem CID: 160729129
• Molecular Formula: C56H73N3O13S
• Molecular Weight: 1028.27 g/mol
• Exact Mass: 1027.49
• 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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate
• SMILES: C#CCCC(=O)c1cccc(S(=O)(=O)OCC(C)(OC(=O)OCC)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)CC(=O)CN2CCOCC2)Cc2ccccc2)c1
• InChI: InChI=1S/C56H73N3O13S/c1-8-10-24-50(61)43-22-17-23-47(35-43)73(67,68)71-38-56(7,72-55(66)70-9-2)52(63)49(32-40(5)6)58-54(65)45(33-42-20-15-12-16-21-42)36-51(62)48(31-39(3)4)57-53(64)44(26-25-41-18-13-11-14-19-41)34-46(60)37-59-27-29-69-30-28-59/h1,11-23,35,39-40,44-45,48-49H,9-10,24-34,36-38H2,2-7H3,(H,57,64)(H,58,65)/t44-,45-,48+,49+,56?/m1/s1
• InChIKey: RUCDKTUBDOYPDF-ONRRQUGESA-N
• XLogP: 6.91
• TPSA: 217.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.27
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate?

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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate (CID 160729129) 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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate.

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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate?

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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate is C#CCCC(=O)c1cccc(S(=O)(=O)OCC(C)(OC(=O)OCC)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)CC(=O)CN2CCOCC2)Cc2ccccc2)c1.

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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate?

The InChIKey is RUCDKTUBDOYPDF-ONRRQUGESA-N. The full InChI is InChI=1S/C56H73N3O13S/c1-8-10-24-50(61)43-22-17-23-47(35-43)73(67,68)71-38-56(7,72-55(66)70-9-2)52(63)49(32-40(5)6)58-54(65)45(33-42-20-15-12-16-21-42)36-51(62)48(31-39(3)4)57-53(64)44(26-25-41-18-13-11-14-19-41)34-46(60)37-59-27-29-69-30-28-59/h1,11-23,35,39-40,44-45,48-49H,9-10,24-34,36-38H2,2-7H3,(H,57,64)(H,58,65)/t44-,45-,48+,49+,56?/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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate?

[(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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate has a molecular weight of 1028.27 g/mol, XLogP of 6.91, 31 rotatable bonds, 2 hydrogen bond donors, and 14 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-ethoxycarbonyloxy-2,6-dimethyl-3-oxoheptyl] 3-pent-4-ynoylbenzenesulfonate is sourced from PubChem (CID 160729129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).