tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

C40H60N6O8 — CID 86572579

About tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (PubChem CID 86572579) has the molecular formula C40H60N6O8 and a molecular weight of 752.95 g/mol. Its IUPAC name is tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
• PubChem CID: 86572579
• Molecular Formula: C40H60N6O8
• Molecular Weight: 752.95 g/mol
• Exact Mass: 752.45
• IUPAC Name: tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
• InChI: InChI=1S/C40H60N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t26-,27-,28?,30-,31-,32-/m0/s1
• InChIKey: ZMTFJTVZFBGJHP-PZHOBKFQSA-N
• XLogP: 3.39
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.95
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (CID 86572579) is tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?

The InChIKey is ZMTFJTVZFBGJHP-PZHOBKFQSA-N. The full InChI is InChI=1S/C40H60N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t26-,27-,28?,30-,31-,32-/m0/s1.

What are the key properties of tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?

tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate has a molecular weight of 752.95 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is sourced from PubChem (CID 86572579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).