tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C36H52N6O8 — CID 58263176

About tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58263176) has the molecular formula C36H52N6O8 and a molecular weight of 696.85 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58263176
• Molecular Formula: C36H52N6O8
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.38
• IUPAC Name: tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C36H52N6O8/c1-7-8-19-25(30(44)32(46)37-22-27(43)39-28(33(47)41(5)6)23-15-10-9-11-16-23)38-31(45)26-20-14-21-42(26)34(48)29(24-17-12-13-18-24)40-35(49)50-36(2,3)4/h7,9-11,15-16,24-26,28-29H,1,8,12-14,17-22H2,2-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t25?,26-,28-,29-/m0/s1
• InChIKey: AEWLOGPIWARNRU-ZLMDOPAYSA-N
• XLogP: 2.14
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58263176) is tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is AEWLOGPIWARNRU-ZLMDOPAYSA-N. The full InChI is InChI=1S/C36H52N6O8/c1-7-8-19-25(30(44)32(46)37-22-27(43)39-28(33(47)41(5)6)23-15-10-9-11-16-23)38-31(45)26-20-14-21-42(26)34(48)29(24-17-12-13-18-24)40-35(49)50-36(2,3)4/h7,9-11,15-16,24-26,28-29H,1,8,12-14,17-22H2,2-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t25?,26-,28-,29-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 696.85 g/mol, XLogP of 2.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58263176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).