tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate

C40H57F2N3O6 — CID 58936492

About tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 58936492) has the molecular formula C40H57F2N3O6 and a molecular weight of 713.91 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 58936492
• Molecular Formula: C40H57F2N3O6
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.42
• IUPAC Name: tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C40H57F2N3O6/c1-7-15-44(16-8-2)38(49)32-20-27(3)19-30(24-32)36(47)25-31(21-29-22-33(41)26-34(42)23-29)35(46)11-14-43-37(48)10-9-28-12-17-45(18-13-28)39(50)51-40(4,5)6/h19-20,22-24,26,28,31,35,46H,7-18,21,25H2,1-6H3,(H,43,48)/t31-,35+/m1/s1
• InChIKey: XHBKFOWYZNLESZ-NQVJXQQZSA-N
• XLogP: 7.26
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate (CID 58936492) is tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is XHBKFOWYZNLESZ-NQVJXQQZSA-N. The full InChI is InChI=1S/C40H57F2N3O6/c1-7-15-44(16-8-2)38(49)32-20-27(3)19-30(24-32)36(47)25-31(21-29-22-33(41)26-34(42)23-29)35(46)11-14-43-37(48)10-9-28-12-17-45(18-13-28)39(50)51-40(4,5)6/h19-20,22-24,26,28,31,35,46H,7-18,21,25H2,1-6H3,(H,43,48)/t31-,35+/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 713.91 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 58936492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).