(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C28H46N6O6S — CID 143354465

IUPAC(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESC=CCN(C)C(=O)C(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(SC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C28H46N6O6S/c1-8-14-33(7)25(38)19(16(2)3)30-27(40)31-21(28(4,5)6)26(39)34-15-10-13-18(34)23(37)32-24(20(35)22(29)36)41-17-11-9-12-17/h8,16-19,21,24H,1,9-15H2,2-7H3,(H2,29,36)(H,32,37)(H2,30,31,40)/t18-,19?,21?,24?/m0/s1
InChIKeyAWTULQKLVDKFKE-ANEYJOOASA-N
MW594.78 g/mol
LogP1.14
Rot. Bonds13

About (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143354465) has the molecular formula C28H46N6O6S and a molecular weight of 594.78 g/mol. Its IUPAC name is (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID143354465
Molecular FormulaC28H46N6O6S
Molecular Weight594.78 g/mol
Exact Mass594.32
IUPAC Name(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESC=CCN(C)C(=O)C(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(SC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C28H46N6O6S/c1-8-14-33(7)25(38)19(16(2)3)30-27(40)31-21(28(4,5)6)26(39)34-15-10-13-18(34)23(37)32-24(20(35)22(29)36)41-17-11-9-12-17/h8,16-19,21,24H,1,9-15H2,2-7H3,(H2,29,36)(H,32,37)(H2,30,31,40)/t18-,19?,21?,24?/m0/s1
InChIKeyAWTULQKLVDKFKE-ANEYJOOASA-N
XLogP1.14
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143354465) is (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is C=CCN(C)C(=O)C(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(SC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)C.
What is the InChIKey of (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is AWTULQKLVDKFKE-ANEYJOOASA-N. The full InChI is InChI=1S/C28H46N6O6S/c1-8-14-33(7)25(38)19(16(2)3)30-27(40)31-21(28(4,5)6)26(39)34-15-10-13-18(34)23(37)32-24(20(35)22(29)36)41-17-11-9-12-17/h8,16-19,21,24H,1,9-15H2,2-7H3,(H2,29,36)(H,32,37)(H2,30,31,40)/t18-,19?,21?,24?/m0/s1.
What are the key properties of (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 594.78 g/mol, XLogP of 1.14, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143354465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).