(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C39H64N6O7 — CID 163892527

About (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163892527) has the molecular formula C39H64N6O7 and a molecular weight of 728.98 g/mol. Its IUPAC name is (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163892527
• Molecular Formula: C39H64N6O7
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.48
• IUPAC Name: (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCC[C@H]1C[C@]1(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H64N6O7/c1-12-13-23-18-39(23,31(48)33(50)40-24-14-15-24)43-32(49)29-25(22(2)3)16-17-44(29)34(51)30(37(7,8)9)42-35(52)41-26(36(4,5)6)21-45-27(46)19-38(10,11)20-28(45)47/h22-26,29-30H,12-21H2,1-11H3,(H,40,50)(H,43,49)(H2,41,42,52)/t23-,25+,26+,29-,30+,39+/m0/s1
• InChIKey: QCTUUFCSMYLBPT-AUHNPWCESA-N
• XLogP: 3.69
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163892527) is (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCC[C@H]1C[C@]1(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is QCTUUFCSMYLBPT-AUHNPWCESA-N. The full InChI is InChI=1S/C39H64N6O7/c1-12-13-23-18-39(23,31(48)33(50)40-24-14-15-24)43-32(49)29-25(22(2)3)16-17-44(29)34(51)30(37(7,8)9)42-35(52)41-26(36(4,5)6)21-45-27(46)19-38(10,11)20-28(45)47/h22-26,29-30H,12-21H2,1-11H3,(H,40,50)(H,43,49)(H2,41,42,52)/t23-,25+,26+,29-,30+,39+/m0/s1.

What are the key properties of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 728.98 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163892527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).