tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C35H47N3O7 — CID 159834249

About tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 159834249) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 159834249
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: COC(=O)C[C@H](CC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2ccccc2O)c1
• InChI: InChI=1S/C35H47N3O7/c1-35(2,3)45-34(43)37-16-13-24(14-17-37)11-12-32(41)38-15-7-8-25(23-38)31(40)19-26(20-33(42)44-4)27-18-28(22-36-21-27)29-9-5-6-10-30(29)39/h5-6,9-10,18,21-22,24-26,39H,7-8,11-17,19-20,23H2,1-4H3/t25-,26+/m1/s1
• InChIKey: NNVWTJXCDIFTJY-FTJBHMTQSA-N
• XLogP: 5.73
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 159834249) is tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)C[C@H](CC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2ccccc2O)c1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is NNVWTJXCDIFTJY-FTJBHMTQSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-35(2,3)45-34(43)37-16-13-24(14-17-37)11-12-32(41)38-15-7-8-25(23-38)31(40)19-26(20-33(42)44-4)27-18-28(22-36-21-27)29-9-5-6-10-30(29)39/h5-6,9-10,18,21-22,24-26,39H,7-8,11-17,19-20,23H2,1-4H3/t25-,26+/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 159834249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).