tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C28H43N3O5 — CID 158766468

About tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 158766468) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 158766468
• Molecular Formula: C28H43N3O5
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.32
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC2CC2)CC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C28H43N3O5/c1-27(2,3)36-26(35)30-21-11-8-6-4-5-7-10-20-16-28(20,25(34)29-18-19-13-14-19)17-23(32)22-12-9-15-31(22)24(21)33/h7,10,19-22H,4-6,8-9,11-18H2,1-3H3,(H,29,34)(H,30,35)/b10-7-/t20-,21+,22+,28-/m1/s1
• InChIKey: TYCBLDFNBHMOEB-GGCCJGGTSA-N
• XLogP: 3.88
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 158766468) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[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)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC2CC2)CC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is TYCBLDFNBHMOEB-GGCCJGGTSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-27(2,3)36-26(35)30-21-11-8-6-4-5-7-10-20-16-28(20,25(34)29-18-19-13-14-19)17-23(32)22-12-9-15-31(22)24(21)33/h7,10,19-22H,4-6,8-9,11-18H2,1-3H3,(H,29,34)(H,30,35)/b10-7-/t20-,21+,22+,28-/m1/s1.

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

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 501.67 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 158766468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).