(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C37H42F3N5O6S — CID 10169274

About (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 10169274) has the molecular formula C37H42F3N5O6S and a molecular weight of 741.83 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 10169274
• Molecular Formula: C37H42F3N5O6S
• Molecular Weight: 741.83 g/mol
• Exact Mass: 741.28
• IUPAC Name: (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)s1
• InChI: InChI=1S/C37H42F3N5O6S/c1-23-8-11-33(52-23)32-10-9-27(51-32)19-44-13-14-45(29(20-44)36(49)42-22-37(38,39)40)18-26(46)16-25(15-24-5-4-12-41-17-24)35(48)43-34-28-6-2-3-7-31(28)50-21-30(34)47/h2-12,17,25-26,29-30,34,46-47H,13-16,18-22H2,1H3,(H,42,49)(H,43,48)/t25-,26+,29+,30-,34+/m1/s1
• InChIKey: NNWNCIDJLBTPCS-VDVJXTNFSA-N
• XLogP: 4.10
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.83
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 10169274) is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1ccc(-c2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)s1.

What is the InChIKey of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is NNWNCIDJLBTPCS-VDVJXTNFSA-N. The full InChI is InChI=1S/C37H42F3N5O6S/c1-23-8-11-33(52-23)32-10-9-27(51-32)19-44-13-14-45(29(20-44)36(49)42-22-37(38,39)40)18-26(46)16-25(15-24-5-4-12-41-17-24)35(48)43-34-28-6-2-3-7-31(28)50-21-30(34)47/h2-12,17,25-26,29-30,34,46-47H,13-16,18-22H2,1H3,(H,42,49)(H,43,48)/t25-,26+,29+,30-,34+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 741.83 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[5-(5-methylthiophen-2-yl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 10169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).