(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide

C41H50F3N5O6 — CID 10123231

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
SMILESCC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(CF)(CF)CF)C1
InChIInChI=1S/C41H50F3N5O6/c1-40(2,36-18-29-19-45-13-12-34(29)55-36)49-15-14-48(32(21-49)39(53)46-26-41(23-42,24-43)25-44)20-30(50)17-28(16-27-8-4-3-5-9-27)38(52)47-37-31-10-6-7-11-35(31)54-22-33(37)51/h3-13,18-19,28,30,32-33,37,50-51H,14-17,20-26H2,1-2H3,(H,46,53)(H,47,52)/t28-,30+,32+,33-,37+/m1/s1
InChIKeyIBYVHDBEKNRBCW-FNJVQNSVSA-N
MW765.87 g/mol
LogP4.28
Rot. Bonds16

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide (PubChem CID 10123231) has the molecular formula C41H50F3N5O6 and a molecular weight of 765.87 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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
PubChem CID10123231
Molecular FormulaC41H50F3N5O6
Molecular Weight765.87 g/mol
Exact Mass765.37
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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
SMILESCC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(CF)(CF)CF)C1
InChIInChI=1S/C41H50F3N5O6/c1-40(2,36-18-29-19-45-13-12-34(29)55-36)49-15-14-48(32(21-49)39(53)46-26-41(23-42,24-43)25-44)20-30(50)17-28(16-27-8-4-3-5-9-27)38(52)47-37-31-10-6-7-11-35(31)54-22-33(37)51/h3-13,18-19,28,30,32-33,37,50-51H,14-17,20-26H2,1-2H3,(H,46,53)(H,47,52)/t28-,30+,32+,33-,37+/m1/s1
InChIKeyIBYVHDBEKNRBCW-FNJVQNSVSA-N
XLogP4.28
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.87
LogP ≤ 54.28
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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate
CID 157317167
(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 70099574
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)-4-[2-[5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide
CID 59108643
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20599002
(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
(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-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10147068
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-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-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 161470930
(2S)-1-[(2R,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine
CID 172947467
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(NE)-N-[1-(4-fluorophenyl)ethylidene]hydroxylamine
CID 172964990
4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[2-hydroxy-5-[(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20846005
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-3-yl-1,3-oxazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10212356
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[2,3-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 15955614

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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide (CID 10123231) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide is CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(CF)(CF)CF)C1.
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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide?
The InChIKey is IBYVHDBEKNRBCW-FNJVQNSVSA-N. The full InChI is InChI=1S/C41H50F3N5O6/c1-40(2,36-18-29-19-45-13-12-34(29)55-36)49-15-14-48(32(21-49)39(53)46-26-41(23-42,24-43)25-44)20-30(50)17-28(16-27-8-4-3-5-9-27)38(52)47-37-31-10-6-7-11-35(31)54-22-33(37)51/h3-13,18-19,28,30,32-33,37,50-51H,14-17,20-26H2,1-2H3,(H,46,53)(H,47,52)/t28-,30+,32+,33-,37+/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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide has a molecular weight of 765.87 g/mol, XLogP of 4.28, 16 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]-N-[3-fluoro-2,2-bis(fluoromethyl)propyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 10123231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).