tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate

C32H48N4O5 — CID 86603833

About tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 86603833) has the molecular formula C32H48N4O5 and a molecular weight of 568.76 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 86603833
• Molecular Formula: C32H48N4O5
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.36
• IUPAC Name: tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate
• SMILES: CC1=C(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)NOC4CCCCO4)cn3)C2)C(C)(C)CCC1
• InChI: InChI=1S/C32H48N4O5/c1-23-10-9-17-32(5,6)26(23)22-35-18-16-25(21-35)36(30(38)40-31(2,3)4)27-14-12-24(20-33-27)13-15-28(37)34-41-29-11-7-8-19-39-29/h12-15,20,25,29H,7-11,16-19,21-22H2,1-6H3,(H,34,37)/b15-13+/t25-,29?/m1/s1
• InChIKey: ZPMMOGYXKRVNBK-GWFMMDOUSA-N
• XLogP: 6.01
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate (CID 86603833) is tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate is CC1=C(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)NOC4CCCCO4)cn3)C2)C(C)(C)CCC1.

What is the InChIKey of tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate?

The InChIKey is ZPMMOGYXKRVNBK-GWFMMDOUSA-N. The full InChI is InChI=1S/C32H48N4O5/c1-23-10-9-17-32(5,6)26(23)22-35-18-16-25(21-35)36(30(38)40-31(2,3)4)27-14-12-24(20-33-27)13-15-28(37)34-41-29-11-7-8-19-39-29/h12-15,20,25,29H,7-11,16-19,21-22H2,1-6H3,(H,34,37)/b15-13+/t25-,29?/m1/s1.

What are the key properties of tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 568.76 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86603833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).