N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

About N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 123739277) has the molecular formula C59H91N9O11S and a molecular weight of 1134.50 g/mol. Its IUPAC name is N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID	123739277
Molecular Formula	C59H91N9O11S
Molecular Weight	1134.50 g/mol
Exact Mass	1133.66
IUPAC Name	N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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)c1ccc(NC(=O)C(CCCCN)NC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChI	InChI=1S/C59H91N9O11S/c1-37(2)44(67(16)55(76)50(56(6,7)8)65-54(75)49(61-15)59(13,14)40-22-18-17-19-23-40)32-39(5)51(72)66-80(77,78)42-27-25-41(26-28-42)62-52(73)43(24-20-21-31-60)63-53(74)48(38(3)4)64-45(69)33-57(9,10)35-79-36-58(11,12)34-68-46(70)29-30-47(68)71/h17-19,22-23,25-30,32,37-38,43-44,48-50,61H,20-21,24,31,33-36,60H2,1-16H3,(H,62,73)(H,63,74)(H,64,69)(H,65,75)(H,66,72)
InChIKey	JBLDNOBDPXYRQF-UHFFFAOYSA-N
XLogP	5.09
TPSA	284.61 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	30
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 123739277) is N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-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)c1ccc(NC(=O)C(CCCCN)NC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is JBLDNOBDPXYRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91N9O11S/c1-37(2)44(67(16)55(76)50(56(6,7)8)65-54(75)49(61-15)59(13,14)40-22-18-17-19-23-40)32-39(5)51(72)66-80(77,78)42-27-25-41(26-28-42)62-52(73)43(24-20-21-31-60)63-53(74)48(38(3)4)64-45(69)33-57(9,10)35-79-36-58(11,12)34-68-46(70)29-30-47(68)71/h17-19,22-23,25-30,32,37-38,43-44,48-50,61H,20-21,24,31,33-36,60H2,1-16H3,(H,62,73)(H,63,74)(H,64,69)(H,65,75)(H,66,72).

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

Where does this data come from?

All data for N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 123739277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).