N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C59H83N9O10S — CID 123732557

About N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 123732557) has the molecular formula C59H83N9O10S and a molecular weight of 1110.43 g/mol. Its IUPAC name is N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 123732557
• Molecular Formula: C59H83N9O10S
• Molecular Weight: 1110.43 g/mol
• Exact Mass: 1109.60
• IUPAC Name: N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• SMILES: CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)NS(=O)(=O)Cc1ccc(NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C59H83N9O10S/c1-39(2)47(67(10)57(76)52(58(4,5)6)65-56(75)51(61-9)59(7,8)43-24-16-12-17-25-43)36-40(3)53(72)66-79(77,78)38-42-28-30-44(31-29-42)62-54(73)45(26-19-20-34-60)64-55(74)46(37-41-22-14-11-15-23-41)63-48(69)27-18-13-21-35-68-49(70)32-33-50(68)71/h11-12,14-17,22-25,28-33,36,39,45-47,51-52,61H,13,18-21,26-27,34-35,37-38,60H2,1-10H3,(H,62,73)(H,63,69)(H,64,74)(H,65,75)(H,66,72)
• InChIKey: XSRSSTWAVXESFA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 275.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.43
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 123732557) is N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

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

The canonical SMILES for N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)NS(=O)(=O)Cc1ccc(NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is XSRSSTWAVXESFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H83N9O10S/c1-39(2)47(67(10)57(76)52(58(4,5)6)65-56(75)51(61-9)59(7,8)43-24-16-12-17-25-43)36-40(3)53(72)66-79(77,78)38-42-28-30-44(31-29-42)62-54(73)45(26-19-20-34-60)64-55(74)46(37-41-22-14-11-15-23-41)63-48(69)27-18-13-21-35-68-49(70)32-33-50(68)71/h11-12,14-17,22-25,28-33,36,39,45-47,51-52,61H,13,18-21,26-27,34-35,37-38,60H2,1-10H3,(H,62,73)(H,63,69)(H,64,74)(H,65,75)(H,66,72).

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

N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 1110.43 g/mol, XLogP of 4.92, 30 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 123732557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).