(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide

C35H61N5O6S2 — CID 143106170

IUPAC(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1CC(C)CN1C(=O)C(NC(=O)NC(C)(CCCCC)CS(=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCCSC
InChIInChI=1S/C35H61N5O6S2/c1-12-14-16-18-35(10,23-48(46)34(7,8)9)39-32(45)38-28(33(4,5)6)31(44)40-22-24(3)21-26(40)29(42)37-25(17-15-13-2)27(41)30(43)36-19-20-47-11/h2,24-26,28H,12,14-23H2,1,3-11H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25?,26-,28?,35?,48?/m0/s1
InChIKeyOPINBVVWGCVIJE-LDCVUOLZSA-N
MW712.04 g/mol
LogP3.77
Rot. Bonds18

About (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143106170) has the molecular formula C35H61N5O6S2 and a molecular weight of 712.04 g/mol. Its IUPAC name is (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide
PubChem CID143106170
Molecular FormulaC35H61N5O6S2
Molecular Weight712.04 g/mol
Exact Mass711.41
IUPAC Name(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1CC(C)CN1C(=O)C(NC(=O)NC(C)(CCCCC)CS(=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCCSC
InChIInChI=1S/C35H61N5O6S2/c1-12-14-16-18-35(10,23-48(46)34(7,8)9)39-32(45)38-28(33(4,5)6)31(44)40-22-24(3)21-26(40)29(42)37-25(17-15-13-2)27(41)30(43)36-19-20-47-11/h2,24-26,28H,12,14-23H2,1,3-11H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25?,26-,28?,35?,48?/m0/s1
InChIKeyOPINBVVWGCVIJE-LDCVUOLZSA-N
XLogP3.77
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.04
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
CID 143105906
(1R,2S)-3-[(2S)-2-[[1-(tert-butylperoxysulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766755
tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143354228
N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143315155
(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
CID 143105746
(1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58814964
(2S,4S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carboxamide
CID 143362408
1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane
CID 143106062
prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143362227
(2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143355388
(4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143353183
1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 123748603

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide (CID 143106170) is (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide is C#CCCC(NC(=O)[C@@H]1CC(C)CN1C(=O)C(NC(=O)NC(C)(CCCCC)CS(=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCCSC.
What is the InChIKey of (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is OPINBVVWGCVIJE-LDCVUOLZSA-N. The full InChI is InChI=1S/C35H61N5O6S2/c1-12-14-16-18-35(10,23-48(46)34(7,8)9)39-32(45)38-28(33(4,5)6)31(44)40-22-24(3)21-26(40)29(42)37-25(17-15-13-2)27(41)30(43)36-19-20-47-11/h2,24-26,28H,12,14-23H2,1,3-11H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25?,26-,28?,35?,48?/m0/s1.
What are the key properties of (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 712.04 g/mol, XLogP of 3.77, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143106170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).