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

C38H40F6N6O5 — CID 15954476

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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide (PubChem CID 15954476) has the molecular formula C38H40F6N6O5 and a molecular weight of 774.76 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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide
• PubChem CID: 15954476
• Molecular Formula: C38H40F6N6O5
• Molecular Weight: 774.76 g/mol
• Exact Mass: 774.30
• 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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide
• SMILES: O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(F)c(F)c3F)c2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C38H40F6N6O5/c39-28-7-8-29(34(41)33(28)40)49-11-9-24(18-49)17-48-12-13-50(30(20-48)37(54)46-22-38(42,43)44)19-26(51)15-25(14-23-4-3-10-45-16-23)36(53)47-35-27-5-1-2-6-32(27)55-21-31(35)52/h1-11,16,18,25-26,30-31,35,51-52H,12-15,17,19-22H2,(H,46,54)(H,47,53)/t25-,26+,30+,31-,35+/m1/s1
• InChIKey: WUIIVYZPUDLMGE-OTTPZFKLSA-N
• XLogP: 3.67
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.76
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide (CID 15954476) 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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide is O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(F)c(F)c3F)c2)C[C@H]1C(=O)NCC(F)(F)F.

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

The InChIKey is WUIIVYZPUDLMGE-OTTPZFKLSA-N. The full InChI is InChI=1S/C38H40F6N6O5/c39-28-7-8-29(34(41)33(28)40)49-11-9-24(18-49)17-48-12-13-50(30(20-48)37(54)46-22-38(42,43)44)19-26(51)15-25(14-23-4-3-10-45-16-23)36(53)47-35-27-5-1-2-6-32(27)55-21-31(35)52/h1-11,16,18,25-26,30-31,35,51-52H,12-15,17,19-22H2,(H,46,54)(H,47,53)/t25-,26+,30+,31-,35+/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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide has a molecular weight of 774.76 g/mol, XLogP of 3.67, 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]-N-(2,2,2-trifluoroethyl)-4-[[1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 15954476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).