(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;methanamine

C29H51N7O6S — CID 143354464

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;methanamine

(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;methanamine (PubChem CID 143354464) has the molecular formula C29H51N7O6S and a molecular weight of 625.84 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;methanamine.

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;methanamine
• PubChem CID: 143354464
• Molecular Formula: C29H51N7O6S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.36
• 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;methanamine
• SMILES: 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.CN
• InChI: InChI=1S/C28H46N6O6S.CH5N/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;1-2/h8,16-19,21,24H,1,9-15H2,2-7H3,(H2,29,36)(H,32,37)(H2,30,31,40);2H2,1H3/t18-,19?,21?,24?;/m0./s1
• InChIKey: OHRGFTSHJLYLIG-IFIJMGDXSA-N
• XLogP: 0.72
• TPSA: 197.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

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;methanamine?

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;methanamine (CID 143354464) 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;methanamine.

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;methanamine?

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;methanamine 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.CN.

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;methanamine?

The InChIKey is OHRGFTSHJLYLIG-IFIJMGDXSA-N. The full InChI is InChI=1S/C28H46N6O6S.CH5N/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;1-2/h8,16-19,21,24H,1,9-15H2,2-7H3,(H2,29,36)(H,32,37)(H2,30,31,40);2H2,1H3/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;methanamine?

(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;methanamine has a molecular weight of 625.84 g/mol, XLogP of 0.72, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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;methanamine is sourced from PubChem (CID 143354464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).