(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

C48H53F5N6O7 — CID 172964990

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-[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
SMILESC/C(=N\O)c1ccc(F)cc1.CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C40H45F4N5O6.C8H8FNO/c1-39(2,38-45-20-34(55-38)26-12-14-28(41)15-13-26)49-17-16-48(31(22-49)37(53)46-24-40(42,43)44)21-29(50)19-27(18-25-8-4-3-5-9-25)36(52)47-35-30-10-6-7-11-33(30)54-23-32(35)51;1-6(10-11)7-2-4-8(9)5-3-7/h3-15,20,27,29,31-32,35,50-51H,16-19,21-24H2,1-2H3,(H,46,53)(H,47,52);2-5,11H,1H3/b;10-6+/t27-,29+,31+,32-,35+;/m1./s1
InChIKeyIYLIVAWKYWOUKC-QBRUILIJSA-N
MW920.98 g/mol
LogP6.63
Rot. Bonds14

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-[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

(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 (PubChem CID 172964990) has the molecular formula C48H53F5N6O7 and a molecular weight of 920.98 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-[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.

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-[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
PubChem CID172964990
Molecular FormulaC48H53F5N6O7
Molecular Weight920.98 g/mol
Exact Mass920.39
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-[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
SMILESC/C(=N\O)c1ccc(F)cc1.CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C40H45F4N5O6.C8H8FNO/c1-39(2,38-45-20-34(55-38)26-12-14-28(41)15-13-26)49-17-16-48(31(22-49)37(53)46-24-40(42,43)44)21-29(50)19-27(18-25-8-4-3-5-9-25)36(52)47-35-30-10-6-7-11-33(30)54-23-32(35)51;1-6(10-11)7-2-4-8(9)5-3-7/h3-15,20,27,29,31-32,35,50-51H,16-19,21-24H2,1-2H3,(H,46,53)(H,47,52);2-5,11H,1H3/b;10-6+/t27-,29+,31+,32-,35+;/m1./s1
InChIKeyIYLIVAWKYWOUKC-QBRUILIJSA-N
XLogP6.63
TPSA172.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.98
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-[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 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-[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?
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-[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) 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-[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.
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-[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?
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-[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 is C/C(=N\O)c1ccc(F)cc1.CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)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]-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?
The InChIKey is IYLIVAWKYWOUKC-QBRUILIJSA-N. The full InChI is InChI=1S/C40H45F4N5O6.C8H8FNO/c1-39(2,38-45-20-34(55-38)26-12-14-28(41)15-13-26)49-17-16-48(31(22-49)37(53)46-24-40(42,43)44)21-29(50)19-27(18-25-8-4-3-5-9-25)36(52)47-35-30-10-6-7-11-33(30)54-23-32(35)51;1-6(10-11)7-2-4-8(9)5-3-7/h3-15,20,27,29,31-32,35,50-51H,16-19,21-24H2,1-2H3,(H,46,53)(H,47,52);2-5,11H,1H3/b;10-6+/t27-,29+,31+,32-,35+;/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-[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?
(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 has a molecular weight of 920.98 g/mol, XLogP of 6.63, 14 rotatable bonds, 5 hydrogen bond donors, and 11 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-[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 is sourced from PubChem (CID 172964990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).