(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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C30H36F3N5O5 — CID 59108819

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-prop-2-ynyl-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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108819) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 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-prop-2-ynyl-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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59108819
• Molecular Formula: C30H36F3N5O5
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.27
• 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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: C#CCN1CCN(C[C@@H](O)C[C@@H](Cc2cccnc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C30H36F3N5O5/c1-2-10-37-11-12-38(24(17-37)29(42)35-19-30(31,32)33)16-22(39)14-21(13-20-6-5-9-34-15-20)28(41)36-27-23-7-3-4-8-26(23)43-18-25(27)40/h1,3-9,15,21-22,24-25,27,39-40H,10-14,16-19H2,(H,35,42)(H,36,41)/t21-,22+,24+,25-,27+/m1/s1
• InChIKey: DXSGUNYGMFYRNT-VNACDTBVSA-N
• XLogP: 0.90
• TPSA: 127.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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]-4-prop-2-ynyl-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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108819) 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-prop-2-ynyl-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-prop-2-ynyl-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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is C#CCN1CCN(C[C@@H](O)C[C@@H](Cc2cccnc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is DXSGUNYGMFYRNT-VNACDTBVSA-N. The full InChI is InChI=1S/C30H36F3N5O5/c1-2-10-37-11-12-38(24(17-37)29(42)35-19-30(31,32)33)16-22(39)14-21(13-20-6-5-9-34-15-20)28(41)36-27-23-7-3-4-8-26(23)43-18-25(27)40/h1,3-9,15,21-22,24-25,27,39-40H,10-14,16-19H2,(H,35,42)(H,36,41)/t21-,22+,24+,25-,27+/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-prop-2-ynyl-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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-prop-2-ynyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).