N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide

C47H72N8O10S — CID 166970000

IUPACN-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C/C=C(\C)C(=O)NS(=O)c1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C47H72N8O10S/c1-12-31(4)41(51-43(61)35-15-13-14-23-53(35)10)45(63)54(11)24-22-32(5)42(60)52-66(64)34-18-16-33(17-19-34)49-37(57)26-48-44(62)40(30(2)3)50-36(56)25-46(6,7)28-65-29-47(8,9)27-55-38(58)20-21-39(55)59/h16-22,30-31,35,40-41H,12-15,23-29H2,1-11H3,(H,48,62)(H,49,57)(H,50,56)(H,51,61)(H,52,60)/b32-22+
InChIKeyAGDLDKZPBZXJCE-WEMUVCOSSA-N
MW941.21 g/mol
LogP2.82
Rot. Bonds24

About N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide

N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 166970000) has the molecular formula C47H72N8O10S and a molecular weight of 941.21 g/mol. Its IUPAC name is N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID166970000
Molecular FormulaC47H72N8O10S
Molecular Weight941.21 g/mol
Exact Mass940.51
IUPAC NameN-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C/C=C(\C)C(=O)NS(=O)c1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C47H72N8O10S/c1-12-31(4)41(51-43(61)35-15-13-14-23-53(35)10)45(63)54(11)24-22-32(5)42(60)52-66(64)34-18-16-33(17-19-34)49-37(57)26-48-44(62)40(30(2)3)50-36(56)25-46(6,7)28-65-29-47(8,9)27-55-38(58)20-21-39(55)59/h16-22,30-31,35,40-41H,12-15,23-29H2,1-11H3,(H,48,62)(H,49,57)(H,50,56)(H,51,61)(H,52,60)/b32-22+
InChIKeyAGDLDKZPBZXJCE-WEMUVCOSSA-N
XLogP2.82
TPSA232.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.21
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 144873891
(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
(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
CID 142813698
(2R)-1-methyl-N-[3-methyl-1-[methyl(2-methylpropyl)amino]-1-oxopentan-2-yl]piperidine-2-carboxamide
CID 144755354
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
(2R)-1-methyl-N-[(3S)-4-methyl-2-oxohexan-3-yl]piperidine-2-carboxamide
CID 90175661
N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 143024083
N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142813330
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 126726986
N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane
CID 144873918
(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid
CID 174025376
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide (CID 166970000) is N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C/C=C(\C)C(=O)NS(=O)c1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1.
What is the InChIKey of N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is AGDLDKZPBZXJCE-WEMUVCOSSA-N. The full InChI is InChI=1S/C47H72N8O10S/c1-12-31(4)41(51-43(61)35-15-13-14-23-53(35)10)45(63)54(11)24-22-32(5)42(60)52-66(64)34-18-16-33(17-19-34)49-37(57)26-48-44(62)40(30(2)3)50-36(56)25-46(6,7)28-65-29-47(8,9)27-55-38(58)20-21-39(55)59/h16-22,30-31,35,40-41H,12-15,23-29H2,1-11H3,(H,48,62)(H,49,57)(H,50,56)(H,51,61)(H,52,60)/b32-22+.
What are the key properties of N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?
N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 941.21 g/mol, XLogP of 2.82, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-4-[[4-[[2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]sulfinylamino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 166970000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).