(2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C35H59N5O5S — CID 143105703

IUPAC(2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CSC2CCCC2)CCCCCC1)C(C)(C)C
InChIInChI=1S/C35H59N5O5S/c1-7-20-36-31(43)28(41)26(22-24(2)3)37-30(42)27-17-14-21-40(27)32(44)29(34(4,5)6)38-33(45)39-35(18-12-8-9-13-19-35)23-46-25-15-10-11-16-25/h7,24-27,29H,1,8-23H2,2-6H3,(H,36,43)(H,37,42)(H2,38,39,45)/t26?,27-,29?/m0/s1
InChIKeyYGTVMAUEFJGAFW-FNUUDZBGSA-N
MW661.95 g/mol
LogP4.86
Rot. Bonds14

About (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143105703) has the molecular formula C35H59N5O5S and a molecular weight of 661.95 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID143105703
Molecular FormulaC35H59N5O5S
Molecular Weight661.95 g/mol
Exact Mass661.42
IUPAC Name(2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CSC2CCCC2)CCCCCC1)C(C)(C)C
InChIInChI=1S/C35H59N5O5S/c1-7-20-36-31(43)28(41)26(22-24(2)3)37-30(42)27-17-14-21-40(27)32(44)29(34(4,5)6)38-33(45)39-35(18-12-8-9-13-19-35)23-46-25-15-10-11-16-25/h7,24-27,29H,1,8-23H2,2-6H3,(H,36,43)(H,37,42)(H2,38,39,45)/t26?,27-,29?/m0/s1
InChIKeyYGTVMAUEFJGAFW-FNUUDZBGSA-N
XLogP4.86
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.95
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70331543
(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane
CID 143105849
1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 89061281
1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143354817
1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol
CID 143362914
benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane
CID 143101754
(2S)-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
CID 143362862
tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143353319
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332311
(2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143354694
3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70320884
(3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
CID 88883747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 143105703) is (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CSC2CCCC2)CCCCCC1)C(C)(C)C.
What is the InChIKey of (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is YGTVMAUEFJGAFW-FNUUDZBGSA-N. The full InChI is InChI=1S/C35H59N5O5S/c1-7-20-36-31(43)28(41)26(22-24(2)3)37-30(42)27-17-14-21-40(27)32(44)29(34(4,5)6)38-33(45)39-35(18-12-8-9-13-19-35)23-46-25-15-10-11-16-25/h7,24-27,29H,1,8-23H2,2-6H3,(H,36,43)(H,37,42)(H2,38,39,45)/t26?,27-,29?/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 661.95 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(cyclopentylsulfanylmethyl)cycloheptyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143105703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).