(2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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

C36H39ClF3N5O6 — CID 512918

IUPAC(2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C36H39ClF3N5O6/c37-28-6-3-4-23-16-26(51-33(23)28)18-44-12-13-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)15-24(14-22-8-10-41-11-9-22)34(48)43-32-27-5-1-2-7-31(27)50-20-30(32)47/h1-11,16,24-25,29-30,32,46-47H,12-15,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32?/m1/s1
InChIKeyKQOVSEYTSQWNCB-JWHLWYKCSA-N
MW730.18 g/mol
LogP3.87
Rot. Bonds12

About (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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-[(7-chloro-1-benzofuran-2-yl)methyl]-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 512918) has the molecular formula C36H39ClF3N5O6 and a molecular weight of 730.18 g/mol. Its IUPAC name is (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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-[(7-chloro-1-benzofuran-2-yl)methyl]-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 CID512918
Molecular FormulaC36H39ClF3N5O6
Molecular Weight730.18 g/mol
Exact Mass729.25
IUPAC Name(2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C36H39ClF3N5O6/c37-28-6-3-4-23-16-26(51-33(23)28)18-44-12-13-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)15-24(14-22-8-10-41-11-9-22)34(48)43-32-27-5-1-2-7-31(27)50-20-30(32)47/h1-11,16,24-25,29-30,32,46-47H,12-15,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32?/m1/s1
InChIKeyKQOVSEYTSQWNCB-JWHLWYKCSA-N
XLogP3.87
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.18
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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-[(7-chloro-1-benzofuran-2-yl)methyl]-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 512918) is (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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-[(7-chloro-1-benzofuran-2-yl)methyl]-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-[(7-chloro-1-benzofuran-2-yl)methyl]-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(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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 KQOVSEYTSQWNCB-JWHLWYKCSA-N. The full InChI is InChI=1S/C36H39ClF3N5O6/c37-28-6-3-4-23-16-26(51-33(23)28)18-44-12-13-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)15-24(14-22-8-10-41-11-9-22)34(48)43-32-27-5-1-2-7-31(27)50-20-30(32)47/h1-11,16,24-25,29-30,32,46-47H,12-15,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32?/m1/s1.
What are the key properties of (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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-[(7-chloro-1-benzofuran-2-yl)methyl]-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 730.18 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-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 512918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).