tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate

C40H62N6O8 — CID 163473039

About tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate

tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate (PubChem CID 163473039) has the molecular formula C40H62N6O8 and a molecular weight of 754.97 g/mol. Its IUPAC name is tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate
• PubChem CID: 163473039
• Molecular Formula: C40H62N6O8
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.46
• IUPAC Name: tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate
• SMILES: CC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCC/C=C/CCCC[C@@H](C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c3ccccc3)NC(=O)[C@H]12
• InChI: InChI=1S/C40H62N6O8/c1-26(2)28-23-24-46-33(28)35(49)42-29(21-17-12-10-8-9-11-13-18-22-30(37(46)51)43-39(53)54-40(3,4)5)34(48)36(50)41-25-31(47)44-32(38(52)45(6)7)27-19-15-14-16-20-27/h8-9,14-16,19-20,26,28-30,32-34,48H,10-13,17-18,21-25H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t28-,29+,30+,32?,33+,34?/m1/s1
• InChIKey: BYDKAJCCCSHKLD-DIXIRXODSA-N
• XLogP: 3.35
• TPSA: 186.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate (CID 163473039) is tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate is CC(C)[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCC/C=C/CCCC[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,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate?

The InChIKey is BYDKAJCCCSHKLD-DIXIRXODSA-N. The full InChI is InChI=1S/C40H62N6O8/c1-26(2)28-23-24-46-33(28)35(49)42-29(21-17-12-10-8-9-11-13-18-22-30(37(46)51)43-39(53)54-40(3,4)5)34(48)36(50)41-25-31(47)44-32(38(52)45(6)7)27-19-15-14-16-20-27/h8-9,14-16,19-20,26,28-30,32-34,48H,10-13,17-18,21-25H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t28-,29+,30+,32?,33+,34?/m1/s1.

What are the key properties of tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate?

tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate has a molecular weight of 754.97 g/mol, XLogP of 3.35, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate is sourced from PubChem (CID 163473039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).