(3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide

C37H62N6O7 — CID 143105473

About (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide

(3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide (PubChem CID 143105473) has the molecular formula C37H62N6O7 and a molecular weight of 702.94 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide
• PubChem CID: 143105473
• Molecular Formula: C37H62N6O7
• Molecular Weight: 702.94 g/mol
• Exact Mass: 702.47
• IUPAC Name: (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1[C@@H](CCC)CCN1C(=O)[C@@H](NC(=O)NC(CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H62N6O7/c1-12-15-23-17-19-42(28(23)31(47)39-24(16-13-2)29(46)32(48)38-18-14-3)33(49)30(36(7,8)9)41-34(50)40-25(35(4,5)6)22-43-26(44)20-37(10,11)21-27(43)45/h14,23-25,28,30H,3,12-13,15-22H2,1-2,4-11H3,(H,38,48)(H,39,47)(H2,40,41,50)/t23-,24?,25?,28?,30+/m0/s1
• InChIKey: XTLWROIWOTYJGG-XUFBQDPNSA-N
• XLogP: 3.46
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.94
LogP ≤ 5	3.46
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide?

The IUPAC name of (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide (CID 143105473) is (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide?

The canonical SMILES for (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1[C@@H](CCC)CCN1C(=O)[C@@H](NC(=O)NC(CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide?

The InChIKey is XTLWROIWOTYJGG-XUFBQDPNSA-N. The full InChI is InChI=1S/C37H62N6O7/c1-12-15-23-17-19-42(28(23)31(47)39-24(16-13-2)29(46)32(48)38-18-14-3)33(49)30(36(7,8)9)41-34(50)40-25(35(4,5)6)22-43-26(44)20-37(10,11)21-27(43)45/h14,23-25,28,30H,3,12-13,15-22H2,1-2,4-11H3,(H,38,48)(H,39,47)(H2,40,41,50)/t23-,24?,25?,28?,30+/m0/s1.

What are the key properties of (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide?

(3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide has a molecular weight of 702.94 g/mol, XLogP of 3.46, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-2-[[1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143105473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).