Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

C₃₅H₅₅N₅O₇ — CID 160874951

About Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 160874951) has the molecular formula C₃₅H₅₅N₅O₇ and a molecular weight of 657.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 160874951
• Molecular Formula: C₃₅H₅₅N₅O₇
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.41
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCCC(=O)Nc1ccccc1.CCC
• InChI: InChI=1S/C32H47N5O7.C3H8/c1-8-9-16-22(25(39)28(41)33-19-18-24(38)34-21-14-11-10-12-15-21)35-27(40)23-17-13-20-37(23)29(42)26(31(2,3)4)36-30(43)44-32(5,6)7;1-3-2/h8,10-12,14-15,22-23,26H,1,9,13,16-20H2,2-7H3,(H,33,41)(H,34,38)(H,35,40)(H,36,43);3H2,1-2H3/t22?,23-,26+;/m0./s1
• InChIKey: SMGPTONBRNIYII-AIBQKSGWSA-N
• XLogP: 4.50
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	4.50
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 Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (CID 160874951) is tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCCC(=O)Nc1ccccc1.CCC.

What is the InChIKey of Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is SMGPTONBRNIYII-AIBQKSGWSA-N. The full InChI is InChI=1S/C32H47N5O7.C3H8/c1-8-9-16-22(25(39)28(41)33-19-18-24(38)34-21-14-11-10-12-15-21)35-27(40)23-17-13-20-37(23)29(42)26(31(2,3)4)36-30(43)44-32(5,6)7;1-3-2/h8,10-12,14-15,22-23,26H,1,9,13,16-20H2,2-7H3,(H,33,41)(H,34,38)(H,35,40)(H,36,43);3H2,1-2H3/t22?,23-,26+;/m0./s1.

What are the key properties of Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 657.85 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 160874951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160874951 — identifiers, structure, computed properties (public domain)

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