(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane

C45H48BrClF3N5O9 — CID 162015941

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane (PubChem CID 162015941) has the molecular formula C45H48BrClF3N5O9 and a molecular weight of 975.26 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane
• PubChem CID: 162015941
• Molecular Formula: C45H48BrClF3N5O9
• Molecular Weight: 975.26 g/mol
• Exact Mass: 973.23
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane
• SMILES: Brc1ccc(C2OCCO2)o1.O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3cncc(Cl)c3)o2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C38H41ClF3N5O6.C7H7BrO3/c39-27-15-26(17-43-18-27)33-11-10-29(53-33)20-46-12-13-47(31(21-46)37(51)44-23-38(40,41)42)19-28(48)16-25(14-24-6-2-1-3-7-24)36(50)45-35-30-8-4-5-9-34(30)52-22-32(35)49;8-6-2-1-5(11-6)7-9-3-4-10-7/h1-11,15,17-18,25,28,31-32,35,48-49H,12-14,16,19-23H2,(H,44,51)(H,45,50);1-2,7H,3-4H2/t25-,28+,31+,32-,35+;/m1./s1
• InChIKey: YUCISLDDXBPURV-SJTGRWTBSA-N
• XLogP: 6.47
• TPSA: 172.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.26
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane (CID 162015941) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane is Brc1ccc(C2OCCO2)o1.O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3cncc(Cl)c3)o2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane?

The InChIKey is YUCISLDDXBPURV-SJTGRWTBSA-N. The full InChI is InChI=1S/C38H41ClF3N5O6.C7H7BrO3/c39-27-15-26(17-43-18-27)33-11-10-29(53-33)20-46-12-13-47(31(21-46)37(51)44-23-38(40,41)42)19-28(48)16-25(14-24-6-2-1-3-7-24)36(50)45-35-30-8-4-5-9-34(30)52-22-32(35)49;8-6-2-1-5(11-6)7-9-3-4-10-7/h1-11,15,17-18,25,28,31-32,35,48-49H,12-14,16,19-23H2,(H,44,51)(H,45,50);1-2,7H,3-4H2/t25-,28+,31+,32-,35+;/m1./s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane has a molecular weight of 975.26 g/mol, XLogP of 6.47, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(5-chloro-3-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;2-(5-bromofuran-2-yl)-1,3-dioxolane is sourced from PubChem (CID 162015941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).