(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C38H43F3N4O7 — CID 20598983

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCOc1cccc2cc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)oc12
InChIInChI=1S/C38H43F3N4O7/c1-50-33-13-7-10-25-18-28(52-35(25)33)20-44-14-15-45(30(21-44)37(49)42-23-38(39,40)41)19-27(46)17-26(16-24-8-3-2-4-9-24)36(48)43-34-29-11-5-6-12-32(29)51-22-31(34)47/h2-13,18,26-27,30-31,34,46-47H,14-17,19-23H2,1H3,(H,42,49)(H,43,48)/t26-,27+,30+,31-,34+/m1/s1
InChIKeyNHGXHJNQVIWYJJ-GIWSTSDLSA-N
MW724.78 g/mol
LogP3.83
Rot. Bonds13

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 20598983) has the molecular formula C38H43F3N4O7 and a molecular weight of 724.78 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID20598983
Molecular FormulaC38H43F3N4O7
Molecular Weight724.78 g/mol
Exact Mass724.31
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCOc1cccc2cc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)oc12
InChIInChI=1S/C38H43F3N4O7/c1-50-33-13-7-10-25-18-28(52-35(25)33)20-44-14-15-45(30(21-44)37(49)42-23-38(39,40)41)19-27(46)17-26(16-24-8-3-2-4-9-24)36(48)43-34-29-11-5-6-12-32(29)51-22-31(34)47/h2-13,18,26-27,30-31,34,46-47H,14-17,19-23H2,1H3,(H,42,49)(H,43,48)/t26-,27+,30+,31-,34+/m1/s1
InChIKeyNHGXHJNQVIWYJJ-GIWSTSDLSA-N
XLogP3.83
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.78
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-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-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 20598983) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is COc1cccc2cc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)oc12.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is NHGXHJNQVIWYJJ-GIWSTSDLSA-N. The full InChI is InChI=1S/C38H43F3N4O7/c1-50-33-13-7-10-25-18-28(52-35(25)33)20-44-14-15-45(30(21-44)37(49)42-23-38(39,40)41)19-27(46)17-26(16-24-8-3-2-4-9-24)36(48)43-34-29-11-5-6-12-32(29)51-22-31(34)47/h2-13,18,26-27,30-31,34,46-47H,14-17,19-23H2,1H3,(H,42,49)(H,43,48)/t26-,27+,30+,31-,34+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 724.78 g/mol, XLogP of 3.83, 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)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(7-methoxy-1-benzofuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 20598983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).