(2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid

C31H46N4O5 — CID 122573848

About (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid (PubChem CID 122573848) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 122573848
• Molecular Formula: C31H46N4O5
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.35
• IUPAC Name: (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid
• SMILES: CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)CC[C@H](N)C(=O)O)CC4(C)C)cc3n2)CC1
• InChI: InChI=1S/C31H46N4O5/c1-29(2,3)20-16-22(19-10-12-30(4,5)13-11-19)33-23-17-24(40-26(20)23)27(37)35-15-14-34(18-31(35,6)7)25(36)9-8-21(32)28(38)39/h16-17,19,21H,8-15,18,32H2,1-7H3,(H,38,39)/t21-/m0/s1
• InChIKey: HFMOGNSPZYWHSQ-NRFANRHFSA-N
• XLogP: 5.06
• TPSA: 129.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid (CID 122573848) is (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)CC[C@H](N)C(=O)O)CC4(C)C)cc3n2)CC1.

What is the InChIKey of (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is HFMOGNSPZYWHSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-29(2,3)20-16-22(19-10-12-30(4,5)13-11-19)33-23-17-24(40-26(20)23)27(37)35-15-14-34(18-31(35,6)7)25(36)9-8-21(32)28(38)39/h16-17,19,21H,8-15,18,32H2,1-7H3,(H,38,39)/t21-/m0/s1.

What are the key properties of (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

(2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 554.73 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 122573848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).