(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C36H65N7O7S — CID 143358970

About (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143358970) has the molecular formula C36H65N7O7S and a molecular weight of 740.02 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143358970
• Molecular Formula: C36H65N7O7S
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.47
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N1CCCCC1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H65N7O7S/c1-12-17-26(29(44)32(46)37-19-13-2)38-31(45)28-25(24(3)4)18-22-43(28)33(47)30(36(8,9)10)40-34(48)39-27(35(5,6)7)23-41(11)51(49,50)42-20-15-14-16-21-42/h13,24-28,30H,2,12,14-23H2,1,3-11H3,(H,37,46)(H,38,45)(H2,39,40,48)/t25-,26?,27-,28+,30-/m1/s1
• InChIKey: UVTZXQGTDYZLEG-FILRKGCDSA-N
• XLogP: 2.81
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143358970) is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N1CCCCC1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is UVTZXQGTDYZLEG-FILRKGCDSA-N. The full InChI is InChI=1S/C36H65N7O7S/c1-12-17-26(29(44)32(46)37-19-13-2)38-31(45)28-25(24(3)4)18-22-43(28)33(47)30(36(8,9)10)40-34(48)39-27(35(5,6)7)23-41(11)51(49,50)42-20-15-14-16-21-42/h13,24-28,30H,2,12,14-23H2,1,3-11H3,(H,37,46)(H,38,45)(H2,39,40,48)/t25-,26?,27-,28+,30-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 740.02 g/mol, XLogP of 2.81, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).