N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C58H86N8O11S — CID 123150303

IUPACN-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)(COCC(C)(CC)CN1C(=O)C=CC1=O)CC(=O)NC(C)C(=O)N1CCCC1C(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C58H86N8O11S/c1-16-57(12,35-77-36-58(13,17-2)34-66-46(68)29-30-47(66)69)33-45(67)60-39(6)53(73)65-31-21-24-43(65)51(71)61-41-25-27-42(28-26-41)78(75,76)63-50(70)38(5)32-44(37(3)4)64(15)54(74)49(55(7,8)9)62-52(72)48(59-14)56(10,11)40-22-19-18-20-23-40/h18-20,22-23,25-30,32,37,39,43-44,48-49,59H,16-17,21,24,31,33-36H2,1-15H3,(H,60,67)(H,61,71)(H,62,72)(H,63,70)
InChIKeyMDAWTAIJVYLZCB-UHFFFAOYSA-N
MW1103.44 g/mol
LogP5.62
Rot. Bonds26

About N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 123150303) has the molecular formula C58H86N8O11S and a molecular weight of 1103.44 g/mol. Its IUPAC name is N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID123150303
Molecular FormulaC58H86N8O11S
Molecular Weight1103.44 g/mol
Exact Mass1102.61
IUPAC NameN-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)(COCC(C)(CC)CN1C(=O)C=CC1=O)CC(=O)NC(C)C(=O)N1CCCC1C(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C58H86N8O11S/c1-16-57(12,35-77-36-58(13,17-2)34-66-46(68)29-30-47(66)69)33-45(67)60-39(6)53(73)65-31-21-24-43(65)51(71)61-41-25-27-42(28-26-41)78(75,76)63-50(70)38(5)32-44(37(3)4)64(15)54(74)49(55(7,8)9)62-52(72)48(59-14)56(10,11)40-22-19-18-20-23-40/h18-20,22-23,25-30,32,37,39,43-44,48-49,59H,16-17,21,24,31,33-36H2,1-15H3,(H,60,67)(H,61,71)(H,62,72)(H,63,70)
InChIKeyMDAWTAIJVYLZCB-UHFFFAOYSA-N
XLogP5.62
TPSA249.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.44
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-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]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 170124534
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
N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 123786892
(E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 144874021
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide
CID 123253253
N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 123636662
(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
methyl 1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 58650367
(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
(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide
CID 137481923
(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11527847
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]methyl]carbamate
CID 137481956

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 123150303) is N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CCC(C)(COCC(C)(CC)CN1C(=O)C=CC1=O)CC(=O)NC(C)C(=O)N1CCCC1C(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MDAWTAIJVYLZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86N8O11S/c1-16-57(12,35-77-36-58(13,17-2)34-66-46(68)29-30-47(66)69)33-45(67)60-39(6)53(73)65-31-21-24-43(65)51(71)61-41-25-27-42(28-26-41)78(75,76)63-50(70)38(5)32-44(37(3)4)64(15)54(74)49(55(7,8)9)62-52(72)48(59-14)56(10,11)40-22-19-18-20-23-40/h18-20,22-23,25-30,32,37,39,43-44,48-49,59H,16-17,21,24,31,33-36H2,1-15H3,(H,60,67)(H,61,71)(H,62,72)(H,63,70).
What are the key properties of N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1103.44 g/mol, XLogP of 5.62, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[2-[[3-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylbutoxy]methyl]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123150303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).