(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C71H75F8N13O12 — CID 157216941

IUPAC(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cncnc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncnc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C40H43F4N7O7.C31H32F4N6O5/c1-39(2,38-46-17-33(58-38)23-7-9-26(41)10-8-23)51-12-11-50(30(19-51)36(55)47-21-40(42,43)44)18-27(52)13-24(14-28-15-25-16-45-22-48-37(25)57-28)35(54)49-34-29-5-3-4-6-32(29)56-20-31(34)53;1-30(2,29-37-13-25(46-29)18-3-5-21(32)6-4-18)41-8-7-40(24(15-41)26(42)38-16-31(33,34)35)14-23-10-19(28(43)45-23)9-22-11-20-12-36-17-39-27(20)44-22/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H,47,55)(H,49,54);3-6,11-13,17,19,23-24H,7-10,14-16H2,1-2H3,(H,38,42)/t24-,27-,30-,31+,34-;19-,23+,24+/m01/s1
InChIKeyASNLWWXLIREYPV-YKAMINIBSA-N
MW1454.44 g/mol
LogP8.23
Rot. Bonds22

About (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 157216941) has the molecular formula C71H75F8N13O12 and a molecular weight of 1454.44 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID157216941
Molecular FormulaC71H75F8N13O12
Molecular Weight1454.44 g/mol
Exact Mass1453.55
IUPAC Name(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cncnc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncnc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C40H43F4N7O7.C31H32F4N6O5/c1-39(2,38-46-17-33(58-38)23-7-9-26(41)10-8-23)51-12-11-50(30(19-51)36(55)47-21-40(42,43)44)18-27(52)13-24(14-28-15-25-16-45-22-48-37(25)57-28)35(54)49-34-29-5-3-4-6-32(29)56-20-31(34)53;1-30(2,29-37-13-25(46-29)18-3-5-21(32)6-4-18)41-8-7-40(24(15-41)26(42)38-16-31(33,34)35)14-23-10-19(28(43)45-23)9-22-11-20-12-36-17-39-27(20)44-22/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H,47,55)(H,49,54);3-6,11-13,17,19,23-24H,7-10,14-16H2,1-2H3,(H,38,42)/t24-,27-,30-,31+,34-;19-,23+,24+/m01/s1
InChIKeyASNLWWXLIREYPV-YKAMINIBSA-N
XLogP8.23
TPSA306.15 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.44
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

(alphaS,gammaS,2S)-4-[1-[5-(4-fluorophenyl)-2-oxazolyl]-1-methylethyl]-N-[(3S,4S)-3,4-dihydro-3-hydroxy-2H-1-benzopyran-4-yl]-alpha-(furo[2,3-c]pyridin-2-ylmethyl)-gamma-hydroxy-2-[[(2,2,2-trifluoroethyl)amino]carbonyl]-1-piperazinepentanamide
CID 20598987
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20598990
1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide
CID 20598998
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[3,2-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108705
(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-(pyrimidin-5-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108785
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108788
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 69374345
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 70104839
(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid
CID 71161010
(1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide
CID 90705728
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 139949986
(3S,5S)-5-[[4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]piperazin-1-yl]methyl]-3-(furo[2,3-d]pyrimidin-6-ylmethyl)oxolan-2-one;N-(2,2,2-trifluoroethyl)formamide
CID 142065715

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 157216941) is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cncnc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4cncnc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is ASNLWWXLIREYPV-YKAMINIBSA-N. The full InChI is InChI=1S/C40H43F4N7O7.C31H32F4N6O5/c1-39(2,38-46-17-33(58-38)23-7-9-26(41)10-8-23)51-12-11-50(30(19-51)36(55)47-21-40(42,43)44)18-27(52)13-24(14-28-15-25-16-45-22-48-37(25)57-28)35(54)49-34-29-5-3-4-6-32(29)56-20-31(34)53;1-30(2,29-37-13-25(46-29)18-3-5-21(32)6-4-18)41-8-7-40(24(15-41)26(42)38-16-31(33,34)35)14-23-10-19(28(43)45-23)9-22-11-20-12-36-17-39-27(20)44-22/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H,47,55)(H,49,54);3-6,11-13,17,19,23-24H,7-10,14-16H2,1-2H3,(H,38,42)/t24-,27-,30-,31+,34-;19-,23+,24+/m01/s1.
What are the key properties of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 1454.44 g/mol, XLogP of 8.23, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 157216941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).