tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate

C44H57N5O8 — CID 58769799

About tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate (PubChem CID 58769799) has the molecular formula C44H57N5O8 and a molecular weight of 783.97 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
• PubChem CID: 58769799
• Molecular Formula: C44H57N5O8
• Molecular Weight: 783.97 g/mol
• Exact Mass: 783.42
• IUPAC Name: tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
• SMILES: C=CCCC(NC(=O)[C@H]1C(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2Cc3ccccc3C2)C[C@H]2[C@@H]1C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C44H57N5O8/c1-9-10-20-31(38(52)40(54)45-24-32(50)47-36(41(55)49(7)8)25-16-12-11-13-17-25)46-39(53)33-29(23-30-34(33)44(30,5)6)37(51)35(48-42(56)57-43(2,3)4)28-21-26-18-14-15-19-27(26)22-28/h9,11-19,28-31,33-36H,1,10,20-24H2,2-8H3,(H,45,54)(H,46,53)(H,47,50)(H,48,56)/t29?,30-,31?,33-,34-,35-,36-/m0/s1
• InChIKey: VMAISLKZPKGQQD-OFBUPDENSA-N
• XLogP: 3.85
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.97
LogP ≤ 5	3.85
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-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate (CID 58769799) is tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@H]1C(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2Cc3ccccc3C2)C[C@H]2[C@@H]1C2(C)C)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-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

The InChIKey is VMAISLKZPKGQQD-OFBUPDENSA-N. The full InChI is InChI=1S/C44H57N5O8/c1-9-10-20-31(38(52)40(54)45-24-32(50)47-36(41(55)49(7)8)25-16-12-11-13-17-25)46-39(53)33-29(23-30-34(33)44(30,5)6)37(51)35(48-42(56)57-43(2,3)4)28-21-26-18-14-15-19-27(26)22-28/h9,11-19,28-31,33-36H,1,10,20-24H2,2-8H3,(H,45,54)(H,46,53)(H,47,50)(H,48,56)/t29?,30-,31?,33-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate has a molecular weight of 783.97 g/mol, XLogP of 3.85, 16 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-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58769799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).