(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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H45F3N6O5 — CID 15954464

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-[[1-(2-methylphenyl)pyrrol-3-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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15954464) has the molecular formula C39H45F3N6O5 and a molecular weight of 734.82 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-[[1-(2-methylphenyl)pyrrol-3-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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 15954464
• Molecular Formula: C39H45F3N6O5
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.34
• 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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1ccccc1-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)[C@H](C(=O)NCC(F)(F)F)C2)c1
• InChI: InChI=1S/C39H45F3N6O5/c1-26-7-2-4-10-32(26)47-14-12-28(21-47)20-46-15-16-48(33(23-46)38(52)44-25-39(40,41)42)22-30(49)18-29(17-27-8-6-13-43-19-27)37(51)45-36-31-9-3-5-11-35(31)53-24-34(36)50/h2-14,19,21,29-30,33-34,36,49-50H,15-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,30+,33+,34-,36+/m1/s1
• InChIKey: CEXRANZMBATAHS-QHQMVRJISA-N
• XLogP: 3.57
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[1-(2-methylphenyl)pyrrol-3-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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15954464) 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-[[1-(2-methylphenyl)pyrrol-3-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-[[1-(2-methylphenyl)pyrrol-3-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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1ccccc1-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)[C@H](C(=O)NCC(F)(F)F)C2)c1.

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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is CEXRANZMBATAHS-QHQMVRJISA-N. The full InChI is InChI=1S/C39H45F3N6O5/c1-26-7-2-4-10-32(26)47-14-12-28(21-47)20-46-15-16-48(33(23-46)38(52)44-25-39(40,41)42)22-30(49)18-29(17-27-8-6-13-43-19-27)37(51)45-36-31-9-3-5-11-35(31)53-24-34(36)50/h2-14,19,21,29-30,33-34,36,49-50H,15-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,30+,33+,34-,36+/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-[[1-(2-methylphenyl)pyrrol-3-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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 734.82 g/mol, XLogP of 3.57, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[1-(2-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15954464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).