(2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H42F3N7O5 — CID 15954462

About (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15954462) has the molecular formula C39H42F3N7O5 and a molecular weight of 745.80 g/mol. Its IUPAC name is (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 15954462
• Molecular Formula: C39H42F3N7O5
• Molecular Weight: 745.80 g/mol
• Exact Mass: 745.32
• IUPAC Name: (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: N#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/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-27-11-13-48(21-27)32-9-3-1-7-28(32)18-43)14-15-49(33)22-30(50)17-29(16-26-6-5-12-44-19-26)37(52)46-36-31-8-2-4-10-35(31)54-24-34(36)51/h1-13,19,21,29-30,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,30+,33+,34-,36+/m1/s1
• InChIKey: IBGSYHZPJOAHDT-QHQMVRJISA-N
• XLogP: 3.13
• TPSA: 155.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15954462) is (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is N#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)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is IBGSYHZPJOAHDT-QHQMVRJISA-N. The full InChI is InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-27-11-13-48(21-27)32-9-3-1-7-28(32)18-43)14-15-49(33)22-30(50)17-29(16-26-6-5-12-44-19-26)37(52)46-36-31-8-2-4-10-35(31)54-24-34(36)51/h1-13,19,21,29-30,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,30+,33+,34-,36+/m1/s1.

What are the key properties of (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 745.80 g/mol, XLogP of 3.13, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[1-(2-cyanophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15954462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).