(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide

C39H48F3N5O6 — CID 20598963

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide (PubChem CID 20598963) has the molecular formula C39H48F3N5O6 and a molecular weight of 739.84 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
• PubChem CID: 20598963
• Molecular Formula: C39H48F3N5O6
• Molecular Weight: 739.84 g/mol
• Exact Mass: 739.36
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
• SMILES: CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC=CC3=C2[C@H](O)CO3)[C@H](C(=O)NC(CF)(CF)CF)C1
• InChI: InChI=1S/C39H48F3N5O6/c1-38(2,34-17-27-18-43-12-11-32(27)53-34)47-14-13-46(30(20-47)37(51)45-39(22-40,23-41)24-42)19-28(48)16-26(15-25-7-4-3-5-8-25)36(50)44-29-9-6-10-33-35(29)31(49)21-52-33/h3-8,10-12,17-18,26,28-31,48-49H,9,13-16,19-24H2,1-2H3,(H,44,50)(H,45,51)/t26-,28+,29+,30+,31-/m1/s1
• InChIKey: PHUGGUPZFAAJTF-GQZUPRNYSA-N
• XLogP: 3.51
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.84
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide (CID 20598963) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide is CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC=CC3=C2[C@H](O)CO3)[C@H](C(=O)NC(CF)(CF)CF)C1.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide?

The InChIKey is PHUGGUPZFAAJTF-GQZUPRNYSA-N. The full InChI is InChI=1S/C39H48F3N5O6/c1-38(2,34-17-27-18-43-12-11-32(27)53-34)47-14-13-46(30(20-47)37(51)45-39(22-40,23-41)24-42)19-28(48)16-26(15-25-7-4-3-5-8-25)36(50)44-29-9-6-10-33-35(29)31(49)21-52-33/h3-8,10-12,17-18,26,28-31,48-49H,9,13-16,19-24H2,1-2H3,(H,44,50)(H,45,51)/t26-,28+,29+,30+,31-/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide has a molecular weight of 739.84 g/mol, XLogP of 3.51, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 20598963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).