tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate

C25H44N4O7 — CID 174324551

About tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 174324551) has the molecular formula C25H44N4O7 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 174324551
• Molecular Formula: C25H44N4O7
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.32
• IUPAC Name: tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CCCCC(=O)C(N)(CNC(=O)CCNC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
• InChI: InChI=1S/C25H44N4O7/c1-6-7-8-19(30)25(26,22(33)35-5)17-28-21(32)11-14-27-20(31)10-9-18-12-15-29(16-13-18)23(34)36-24(2,3)4/h18H,6-17,26H2,1-5H3,(H,27,31)(H,28,32)
• InChIKey: WCZOTTZWSPQVLZ-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate (CID 174324551) is tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate is CCCCC(=O)C(N)(CNC(=O)CCNC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC.

What is the InChIKey of tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is WCZOTTZWSPQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O7/c1-6-7-8-19(30)25(26,22(33)35-5)17-28-21(32)11-14-27-20(31)10-9-18-12-15-29(16-13-18)23(34)36-24(2,3)4/h18H,6-17,26H2,1-5H3,(H,27,31)(H,28,32).

What are the key properties of tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 1.67, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 174324551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).