tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate

C42H66N6O8 — CID 143025339

About tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate

tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate (PubChem CID 143025339) has the molecular formula C42H66N6O8 and a molecular weight of 783.02 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
• PubChem CID: 143025339
• Molecular Formula: C42H66N6O8
• Molecular Weight: 783.02 g/mol
• Exact Mass: 782.49
• IUPAC Name: tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
• SMILES: CC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)CCCCCCCCC[C@@H](C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c3ccccc3)NC(=O)[C@H]12
• InChI: InChI=1S/C42H66N6O8/c1-27(2)29-23-25-48-33(29)36(51)44-30(34(50)37(52)43-26-31(49)45-32(38(53)47(8)9)28-20-16-15-17-21-28)22-18-13-11-10-12-14-19-24-42(6,7)35(39(48)54)46-40(55)56-41(3,4)5/h15-17,20-21,27,29-30,32-33,35H,10-14,18-19,22-26H2,1-9H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t29-,30+,32?,33+,35-/m1/s1
• InChIKey: VBOYXNXRKCKFIQ-TZIYBXOOSA-N
• XLogP: 4.42
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.02
LogP ≤ 5	4.42
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-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate (CID 143025339) is tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate is CC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)CCCCCCCCC[C@@H](C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c3ccccc3)NC(=O)[C@H]12.

What is the InChIKey of tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

The InChIKey is VBOYXNXRKCKFIQ-TZIYBXOOSA-N. The full InChI is InChI=1S/C42H66N6O8/c1-27(2)29-23-25-48-33(29)36(51)44-30(34(50)37(52)43-26-31(49)45-32(38(53)47(8)9)28-20-16-15-17-21-28)22-18-13-11-10-12-14-19-24-42(6,7)35(39(48)54)46-40(55)56-41(3,4)5/h15-17,20-21,27,29-30,32-33,35H,10-14,18-19,22-26H2,1-9H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t29-,30+,32?,33+,35-/m1/s1.

What are the key properties of tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate has a molecular weight of 783.02 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate is sourced from PubChem (CID 143025339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).