tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C29H41N5O5 — CID 90970316

About tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90970316) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90970316
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NCc2ccncc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C29H41N5O5/c1-28(2,3)39-27(38)32-22-11-8-6-4-5-7-10-21-18-29(21,26(37)31-19-20-13-15-30-16-14-20)33-24(35)23-12-9-17-34(23)25(22)36/h7,10,13-16,21-23H,4-6,8-9,11-12,17-19H2,1-3H3,(H,31,37)(H,32,38)(H,33,35)/t21-,22+,23+,29-/m1/s1
• InChIKey: YHAXVTGOORWHCZ-KOBSQPAKSA-N
• XLogP: 2.98
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90970316) is tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-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,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NCc2ccncc2)NC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is YHAXVTGOORWHCZ-KOBSQPAKSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-28(2,3)39-27(38)32-22-11-8-6-4-5-7-10-21-18-29(21,26(37)31-19-20-13-15-30-16-14-20)33-24(35)23-12-9-17-34(23)25(22)36/h7,10,13-16,21-23H,4-6,8-9,11-12,17-19H2,1-3H3,(H,31,37)(H,32,38)(H,33,35)/t21-,22+,23+,29-/m1/s1.

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

tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90970316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).