(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C34H40F3N5O4 — CID 5464652

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C34H40F3N5O4/c35-34(36,37)22-39-33(46)29-21-41(19-24-9-6-12-38-18-24)13-14-42(29)20-27(43)16-26(15-23-7-2-1-3-8-23)32(45)40-31-28-11-5-4-10-25(28)17-30(31)44/h1-12,18,26-27,29-31,43-44H,13-17,19-22H2,(H,39,46)(H,40,45)/t26-,27+,29+,30-,31+/m1/s1
InChIKeyQZFMDUIJQLWDSF-VGWIIAMSSA-N
MW639.72 g/mol
LogP2.63
Rot. Bonds12

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 5464652) has the molecular formula C34H40F3N5O4 and a molecular weight of 639.72 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID5464652
Molecular FormulaC34H40F3N5O4
Molecular Weight639.72 g/mol
Exact Mass639.30
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C34H40F3N5O4/c35-34(36,37)22-39-33(46)29-21-41(19-24-9-6-12-38-18-24)13-14-42(29)20-27(43)16-26(15-23-7-2-1-3-8-23)32(45)40-31-28-11-5-4-10-25(28)17-30(31)44/h1-12,18,26-27,29-31,43-44H,13-17,19-22H2,(H,39,46)(H,40,45)/t26-,27+,29+,30-,31+/m1/s1
InChIKeyQZFMDUIJQLWDSF-VGWIIAMSSA-N
XLogP2.63
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 5464652) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is QZFMDUIJQLWDSF-VGWIIAMSSA-N. The full InChI is InChI=1S/C34H40F3N5O4/c35-34(36,37)22-39-33(46)29-21-41(19-24-9-6-12-38-18-24)13-14-42(29)20-27(43)16-26(15-23-7-2-1-3-8-23)32(45)40-31-28-11-5-4-10-25(28)17-30(31)44/h1-12,18,26-27,29-31,43-44H,13-17,19-22H2,(H,39,46)(H,40,45)/t26-,27+,29+,30-,31+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 639.72 g/mol, XLogP of 2.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 5464652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).