tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate

C40H62N6O8 — CID 143024993

About tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate

tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate (PubChem CID 143024993) has the molecular formula C40H62N6O8 and a molecular weight of 754.97 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
• PubChem CID: 143024993
• Molecular Formula: C40H62N6O8
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.46
• IUPAC Name: tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
• SMILES: CC(C)[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c3ccccc3)CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C40H62N6O8/c1-26(2)28-23-31-35(49)42-29(34(48)36(50)41-24-32(47)44-33(38(52)45(6)7)27-19-15-14-16-20-27)21-17-12-10-8-9-11-13-18-22-30(37(51)46(31)25-28)43-39(53)54-40(3,4)5/h14-16,19-20,26,28-31,33H,8-13,17-18,21-25H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t28-,29+,30+,31+,33+/m1/s1
• InChIKey: URHIRBSUORZYLC-PIXGQMGXSA-N
• XLogP: 3.78
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• 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	3.78
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,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate (CID 143024993) is tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-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,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate is CC(C)[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c3ccccc3)CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

The InChIKey is URHIRBSUORZYLC-PIXGQMGXSA-N. The full InChI is InChI=1S/C40H62N6O8/c1-26(2)28-23-31-35(49)42-29(34(48)36(50)41-24-32(47)44-33(38(52)45(6)7)27-19-15-14-16-20-27)21-17-12-10-8-9-11-13-18-22-30(37(51)46(31)25-28)43-39(53)54-40(3,4)5/h14-16,19-20,26,28-31,33H,8-13,17-18,21-25H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t28-,29+,30+,31+,33+/m1/s1.

What are the key properties of tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?

tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate has a molecular weight of 754.97 g/mol, XLogP of 3.78, 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,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate is sourced from PubChem (CID 143024993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).