tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C31H42FN5O5 — CID 76777349

About tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 76777349) has the molecular formula C31H42FN5O5 and a molecular weight of 583.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 76777349
• Molecular Formula: C31H42FN5O5
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.32
• IUPAC Name: tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C(=O)NC(CCCCN)C(=O)N1CCCC1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42FN5O5/c1-20(36(5)30(41)42-31(2,3)4)28(39)35-25(9-6-7-15-33)29(40)37-16-8-10-26(37)22-17-23(19-34-18-22)27(38)21-11-13-24(32)14-12-21/h11-14,17-20,25-26H,6-10,15-16,33H2,1-5H3,(H,35,39)
• InChIKey: UHOGFJCKMPUSLN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 76777349) is tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(CCCCN)C(=O)N1CCCC1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is UHOGFJCKMPUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O5/c1-20(36(5)30(41)42-31(2,3)4)28(39)35-25(9-6-7-15-33)29(40)37-16-8-10-26(37)22-17-23(19-34-18-22)27(38)21-11-13-24(32)14-12-21/h11-14,17-20,25-26H,6-10,15-16,33H2,1-5H3,(H,35,39).

What are the key properties of tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 583.71 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 76777349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).