(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide

C72H98N8O14S — CID 161431379

About (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide

(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide (PubChem CID 161431379) has the molecular formula C72H98N8O14S and a molecular weight of 1331.68 g/mol. Its IUPAC name is (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide
• PubChem CID: 161431379
• Molecular Formula: C72H98N8O14S
• Molecular Weight: 1331.68 g/mol
• Exact Mass: 1330.69
• IUPAC Name: (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCCN)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)Cc2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C72H98N8O14S/c1-49(2)60(79(10)70(89)65(71(4,5)6)77-69(88)64(74-9)72(7,8)55-27-18-13-19-28-55)44-50(3)66(85)78-95(90,91)58-31-29-56(30-32-58)75-67(86)53(26-20-21-36-73)48-61(82)59(46-52-24-16-12-17-25-52)76-68(87)54(45-51-22-14-11-15-23-51)47-57(81)35-38-92-40-42-94-43-41-93-39-37-80-62(83)33-34-63(80)84/h11-19,22-25,27-34,44,49,53-54,59-60,64-65,74H,20-21,26,35-43,45-48,73H2,1-10H3,(H,75,86)(H,76,87)(H,77,88)(H,78,85)/b50-44+/t53-,54+,59+,60-,64-,65-/m1/s1
• InChIKey: YXQUXLNTFPKJET-PPDKBTEGSA-N
• XLogP: 6.57
• TPSA: 308.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1331.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide?

The IUPAC name of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide (CID 161431379) is (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCCN)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)Cc2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide?

The InChIKey is YXQUXLNTFPKJET-PPDKBTEGSA-N. The full InChI is InChI=1S/C72H98N8O14S/c1-49(2)60(79(10)70(89)65(71(4,5)6)77-69(88)64(74-9)72(7,8)55-27-18-13-19-28-55)44-50(3)66(85)78-95(90,91)58-31-29-56(30-32-58)75-67(86)53(26-20-21-36-73)48-61(82)59(46-52-24-16-12-17-25-52)76-68(87)54(45-51-22-14-11-15-23-51)47-57(81)35-38-92-40-42-94-43-41-93-39-37-80-62(83)33-34-63(80)84/h11-19,22-25,27-34,44,49,53-54,59-60,64-65,74H,20-21,26,35-43,45-48,73H2,1-10H3,(H,75,86)(H,76,87)(H,77,88)(H,78,85)/b50-44+/t53-,54+,59+,60-,64-,65-/m1/s1.

What are the key properties of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide?

(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide has a molecular weight of 1331.68 g/mol, XLogP of 6.57, 41 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 161431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).