tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C33H47N5O7 — CID 70217104

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70217104) has the molecular formula C33H47N5O7 and a molecular weight of 625.77 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 70217104
• Molecular Formula: C33H47N5O7
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.35
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NCC(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C33H47N5O7/c1-32(2,3)45-31(43)36-25-16-12-7-5-6-11-15-23-18-33(23,37-28(40)26-17-24(44-4)21-38(26)29(25)41)30(42)35-20-27(39)34-19-22-13-9-8-10-14-22/h8-11,13-15,23-26H,5-7,12,16-21H2,1-4H3,(H,34,39)(H,35,42)(H,36,43)(H,37,40)/b15-11-/t23-,24-,25+,26+,33-/m1/s1
• InChIKey: WVOKLYYZXNUPNU-DTEQRHRCSA-N
• XLogP: 2.32
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70217104) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NCC(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is WVOKLYYZXNUPNU-DTEQRHRCSA-N. The full InChI is InChI=1S/C33H47N5O7/c1-32(2,3)45-31(43)36-25-16-12-7-5-6-11-15-23-18-33(23,37-28(40)26-17-24(44-4)21-38(26)29(25)41)30(42)35-20-27(39)34-19-22-13-9-8-10-14-22/h8-11,13-15,23-26H,5-7,12,16-21H2,1-4H3,(H,34,39)(H,35,42)(H,36,43)(H,37,40)/b15-11-/t23-,24-,25+,26+,33-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 625.77 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-18-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70217104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).