(E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C70H96N10O14S — CID 126504926

About (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 126504926) has the molecular formula C70H96N10O14S and a molecular weight of 1333.66 g/mol. Its IUPAC name is (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 126504926
• Molecular Formula: C70H96N10O14S
• Molecular Weight: 1333.66 g/mol
• Exact Mass: 1332.68
• IUPAC Name: (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• 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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C70H96N10O14S/c1-47(2)57(79(10)68(89)62(69(4,5)6)77-67(88)61(72-9)70(7,8)51-26-18-13-19-27-51)44-48(3)63(84)78-95(90,91)53-31-29-52(30-32-53)73-64(85)54(28-20-21-36-71)75-66(87)56(46-50-24-16-12-17-25-50)76-65(86)55(45-49-22-14-11-15-23-49)74-58(81)35-38-92-40-42-94-43-41-93-39-37-80-59(82)33-34-60(80)83/h11-19,22-27,29-34,44,47,54-57,61-62,72H,20-21,28,35-43,45-46,71H2,1-10H3,(H,73,85)(H,74,81)(H,75,87)(H,76,86)(H,77,88)(H,78,84)/b48-44+/t54-,55+,56-,57+,61+,62+/m0/s1
• InChIKey: OVFOHJHVRDDQFX-CRXFYKMRSA-N
• XLogP: 4.39
• TPSA: 332.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	8
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 (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 126504926) is (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The canonical SMILES for (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide 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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The InChIKey is OVFOHJHVRDDQFX-CRXFYKMRSA-N. The full InChI is InChI=1S/C70H96N10O14S/c1-47(2)57(79(10)68(89)62(69(4,5)6)77-67(88)61(72-9)70(7,8)51-26-18-13-19-27-51)44-48(3)63(84)78-95(90,91)53-31-29-52(30-32-53)73-64(85)54(28-20-21-36-71)75-66(87)56(46-50-24-16-12-17-25-50)76-65(86)55(45-49-22-14-11-15-23-49)74-58(81)35-38-92-40-42-94-43-41-93-39-37-80-59(82)33-34-60(80)83/h11-19,22-27,29-34,44,47,54-57,61-62,72H,20-21,28,35-43,45-46,71H2,1-10H3,(H,73,85)(H,74,81)(H,75,87)(H,76,86)(H,77,88)(H,78,84)/b48-44+/t54-,55+,56-,57+,61+,62+/m0/s1.

What are the key properties of (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

(E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 1333.66 g/mol, XLogP of 4.39, 39 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 126504926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).