(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C36H40F3N5O6 — CID 512916

IUPAC(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NC1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33?/m1/s1
InChIKeyDIVWCYHNQIMLLP-JCEVJFIRSA-N
MW695.74 g/mol
LogP3.21
Rot. Bonds12

About (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 512916) has the molecular formula C36H40F3N5O6 and a molecular weight of 695.74 g/mol. Its IUPAC name is (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID512916
Molecular FormulaC36H40F3N5O6
Molecular Weight695.74 g/mol
Exact Mass695.29
IUPAC Name(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NC1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33?/m1/s1
InChIKeyDIVWCYHNQIMLLP-JCEVJFIRSA-N
XLogP3.21
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.74
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 512916) is (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NC1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is DIVWCYHNQIMLLP-JCEVJFIRSA-N. The full InChI is InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33?/m1/s1.
What are the key properties of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 695.74 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-4-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 512916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).