tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate

C35H51FN8O4 — CID 66670531

About tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate

tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate (PubChem CID 66670531) has the molecular formula C35H51FN8O4 and a molecular weight of 666.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate
• PubChem CID: 66670531
• Molecular Formula: C35H51FN8O4
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.40
• IUPAC Name: tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate
• SMILES: CC[C@@H]1C(=O)N(CC)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@H](N)C(=O)OC(C)(C)C)CC4)cc3F)nc2N1C1CCCC1
• InChI: InChI=1S/C35H51FN8O4/c1-6-28-32(46)43(7-2)29-21-38-34(41-30(29)44(28)24-10-8-9-11-24)40-27-13-12-22(20-25(27)36)31(45)39-23-14-17-42(18-15-23)19-16-26(37)33(47)48-35(3,4)5/h12-13,20-21,23-24,26,28H,6-11,14-19,37H2,1-5H3,(H,39,45)(H,38,40,41)/t26-,28+/m0/s1
• InChIKey: RINVVXDPVYJZND-XTEPFMGCSA-N
• XLogP: 4.51
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate?

The IUPAC name of tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate (CID 66670531) is tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate.

What is the SMILES notation for tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate?

The canonical SMILES for tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate is CC[C@@H]1C(=O)N(CC)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@H](N)C(=O)OC(C)(C)C)CC4)cc3F)nc2N1C1CCCC1.

What is the InChIKey of tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate?

The InChIKey is RINVVXDPVYJZND-XTEPFMGCSA-N. The full InChI is InChI=1S/C35H51FN8O4/c1-6-28-32(46)43(7-2)29-21-38-34(41-30(29)44(28)24-10-8-9-11-24)40-27-13-12-22(20-25(27)36)31(45)39-23-14-17-42(18-15-23)19-16-26(37)33(47)48-35(3,4)5/h12-13,20-21,23-24,26,28H,6-11,14-19,37H2,1-5H3,(H,39,45)(H,38,40,41)/t26-,28+/m0/s1.

What are the key properties of tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate?

tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate has a molecular weight of 666.84 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate is sourced from PubChem (CID 66670531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).