(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide

C29H49N5O6S — CID 143355852

IUPAC(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C(C)(C)C)C(C)C)C(C)(C)C)SCC
InChIInChI=1S/C29H49N5O6S/c1-11-15-30-24(38)20(35)25(41-12-2)33-23(37)18-14-13-16-34(18)26(39)21(28(5,6)7)32-27(40)31-19(17(3)4)22(36)29(8,9)10/h11,17-19,21,25H,1,12-16H2,2-10H3,(H,30,38)(H,33,37)(H2,31,32,40)/t18-,19?,21?,25?/m0/s1
InChIKeyVTVZPIZIYZLJGH-MEOBIVBYSA-N
MW595.81 g/mol
LogP2.40
Rot. Bonds13

About (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (PubChem CID 143355852) has the molecular formula C29H49N5O6S and a molecular weight of 595.81 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
PubChem CID143355852
Molecular FormulaC29H49N5O6S
Molecular Weight595.81 g/mol
Exact Mass595.34
IUPAC Name(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C(C)(C)C)C(C)C)C(C)(C)C)SCC
InChIInChI=1S/C29H49N5O6S/c1-11-15-30-24(38)20(35)25(41-12-2)33-23(37)18-14-13-16-34(18)26(39)21(28(5,6)7)32-27(40)31-19(17(3)4)22(36)29(8,9)10/h11,17-19,21,25H,1,12-16H2,2-10H3,(H,30,38)(H,33,37)(H2,31,32,40)/t18-,19?,21?,25?/m0/s1
InChIKeyVTVZPIZIYZLJGH-MEOBIVBYSA-N
XLogP2.40
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.81
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-(allylamino)-1-(cyclopropylmethyl)-2,3-dioxo-propyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,9-dithia-3-azaspiro[4.4]nonane-2-carboxamide
CID 46881803
(2S)-N-[1-[2-(allylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[(1R)-1-[(4,4-dimethyl-2,6-dioxo-1-piperidyl)methyl]-2,2-dimethyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,9-dithia-3-azaspiro[4.4]nonane-2-carboxamide
CID 46881809
(2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
CID 143359875
1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane
CID 143363442
(2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide
CID 143359876
(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58751219
(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58814860
(8S)-7-[2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 60114855
N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 68201851
(3S)-3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70319125
(2S)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 70319330
3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70319536

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (CID 143355852) is (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C(C)(C)C)C(C)C)C(C)(C)C)SCC.
What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The InChIKey is VTVZPIZIYZLJGH-MEOBIVBYSA-N. The full InChI is InChI=1S/C29H49N5O6S/c1-11-15-30-24(38)20(35)25(41-12-2)33-23(37)18-14-13-16-34(18)26(39)21(28(5,6)7)32-27(40)31-19(17(3)4)22(36)29(8,9)10/h11,17-19,21,25H,1,12-16H2,2-10H3,(H,30,38)(H,33,37)(H2,31,32,40)/t18-,19?,21?,25?/m0/s1.
What are the key properties of (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide has a molecular weight of 595.81 g/mol, XLogP of 2.40, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143355852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).