1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane

C31H57N5O6S — CID 143100502

IUPAC1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)N[C@H](CC)C(C)(C)C)C(C)(C)C.C=O.CSC
InChIInChI=1S/C28H49N5O5.C2H6S.CH2O/c1-10-14-18(21(34)24(36)29-16-11-2)30-23(35)19-15-13-17-33(19)25(37)22(28(7,8)9)32-26(38)31-20(12-3)27(4,5)6;1-3-2;1-2/h11,18-20,22H,2,10,12-17H2,1,3-9H3,(H,29,36)(H,30,35)(H2,31,32,38);1-2H3;1H2/t18?,19?,20-,22?;;/m1../s1
InChIKeyWQELQWSFFDDHDS-PWZSOAPWSA-N
MW627.89 g/mol
LogP3.47
Rot. Bonds12

About 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane

1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane (PubChem CID 143100502) has the molecular formula C31H57N5O6S and a molecular weight of 627.89 g/mol. Its IUPAC name is 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane.

Molecular Properties

Compound Name1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane
PubChem CID143100502
Molecular FormulaC31H57N5O6S
Molecular Weight627.89 g/mol
Exact Mass627.40
IUPAC Name1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)N[C@H](CC)C(C)(C)C)C(C)(C)C.C=O.CSC
InChIInChI=1S/C28H49N5O5.C2H6S.CH2O/c1-10-14-18(21(34)24(36)29-16-11-2)30-23(35)19-15-13-17-33(19)25(37)22(28(7,8)9)32-26(38)31-20(12-3)27(4,5)6;1-3-2;1-2/h11,18-20,22H,2,10,12-17H2,1,3-9H3,(H,29,36)(H,30,35)(H2,31,32,38);1-2H3;1H2/t18?,19?,20-,22?;;/m1../s1
InChIKeyWQELQWSFFDDHDS-PWZSOAPWSA-N
XLogP3.47
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.89
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865820
1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
CID 143102522
(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143315587
butane;1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
CID 143351146
1-[2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
CID 143352145
2-[[1-[(2R,4R)-4-ethyl-2,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methyl-N-prop-2-enylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxohexanamide
CID 143353280
2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide
CID 143354606
1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide
CID 143357122
(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane
CID 143358776
N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143358795
1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;propane
CID 143359357
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143360165

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane?
The IUPAC name of 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane (CID 143100502) is 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane.
What is the SMILES notation for 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane?
The canonical SMILES for 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)N[C@H](CC)C(C)(C)C)C(C)(C)C.C=O.CSC.
What is the InChIKey of 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane?
The InChIKey is WQELQWSFFDDHDS-PWZSOAPWSA-N. The full InChI is InChI=1S/C28H49N5O5.C2H6S.CH2O/c1-10-14-18(21(34)24(36)29-16-11-2)30-23(35)19-15-13-17-33(19)25(37)22(28(7,8)9)32-26(38)31-20(12-3)27(4,5)6;1-3-2;1-2/h11,18-20,22H,2,10,12-17H2,1,3-9H3,(H,29,36)(H,30,35)(H2,31,32,38);1-2H3;1H2/t18?,19?,20-,22?;;/m1../s1.
What are the key properties of 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane?
1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane has a molecular weight of 627.89 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3R)-2,2-dimethylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;formaldehyde;methylsulfanylmethane is sourced from PubChem (CID 143100502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).