tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane

C32H54N4O5 — CID 143447852

About tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane

tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane (PubChem CID 143447852) has the molecular formula C32H54N4O5 and a molecular weight of 574.81 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane
• PubChem CID: 143447852
• Molecular Formula: C32H54N4O5
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.41
• IUPAC Name: tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane
• SMILES: C#CCOC(C)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccccc1.CC.CC
• InChI: InChI=1S/C28H42N4O5.2C2H6/c1-7-18-36-21(2)25(30-24(33)20-31(6)27(35)37-28(3,4)5)26(34)32-17-11-14-23(32)19-29-16-15-22-12-9-8-10-13-22;2*1-2/h1,8-10,12-13,21,23,25,29H,11,14-20H2,2-6H3,(H,30,33);2*1-2H3
• InChIKey: JEYRVPJYQZQEQS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane?

The IUPAC name of tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane (CID 143447852) is tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane is C#CCOC(C)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccccc1.CC.CC.

What is the InChIKey of tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane?

The InChIKey is JEYRVPJYQZQEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5.2C2H6/c1-7-18-36-21(2)25(30-24(33)20-31(6)27(35)37-28(3,4)5)26(34)32-17-11-14-23(32)19-29-16-15-22-12-9-8-10-13-22;2*1-2/h1,8-10,12-13,21,23,25,29H,11,14-20H2,2-6H3,(H,30,33);2*1-2H3.

What are the key properties of tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane?

tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane has a molecular weight of 574.81 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane is sourced from PubChem (CID 143447852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).