(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

C46H53F3N8O7 — CID 172947467

IUPAC(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
SMILESC/C(=N\O)c1cccnc1.CC(C)(c1ncc(-c2cccnc2)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/C39H45F3N6O6.C7H8N2O/c1-38(2,37-44-20-33(54-37)26-11-8-14-43-19-26)48-16-15-47(30(22-48)36(52)45-24-39(40,41)42)21-28(49)18-27(17-25-9-4-3-5-10-25)35(51)46-34-29-12-6-7-13-32(29)53-23-31(34)50;1-6(9-10)7-3-2-4-8-5-7/h3-14,19-20,27-28,30-31,34,49-50H,15-18,21-24H2,1-2H3,(H,45,52)(H,46,51);2-5,10H,1H3/b;9-6+/t27-,28-,30+,31-,34+;/m1./s1
InChIKeyLNJDSZLGLKFADW-DIFQBVTQSA-N
MW886.97 g/mol
LogP5.14
Rot. Bonds14

About (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

(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 (PubChem CID 172947467) has the molecular formula C46H53F3N8O7 and a molecular weight of 886.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172947467
Molecular FormulaC46H53F3N8O7
Molecular Weight886.97 g/mol
Exact Mass886.40
IUPAC Name(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
SMILESC/C(=N\O)c1cccnc1.CC(C)(c1ncc(-c2cccnc2)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/C39H45F3N6O6.C7H8N2O/c1-38(2,37-44-20-33(54-37)26-11-8-14-43-19-26)48-16-15-47(30(22-48)36(52)45-24-39(40,41)42)21-28(49)18-27(17-25-9-4-3-5-10-25)35(51)46-34-29-12-6-7-13-32(29)53-23-31(34)50;1-6(9-10)7-3-2-4-8-5-7/h3-14,19-20,27-28,30-31,34,49-50H,15-18,21-24H2,1-2H3,(H,45,52)(H,46,51);2-5,10H,1H3/b;9-6+/t27-,28-,30+,31-,34+;/m1./s1
InChIKeyLNJDSZLGLKFADW-DIFQBVTQSA-N
XLogP5.14
TPSA198.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.97
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=N\O)c1cccnc1.CC(C)(c1ncc(-c2cccnc2)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-[(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?
The InChIKey is LNJDSZLGLKFADW-DIFQBVTQSA-N. The full InChI is InChI=1S/C39H45F3N6O6.C7H8N2O/c1-38(2,37-44-20-33(54-37)26-11-8-14-43-19-26)48-16-15-47(30(22-48)36(52)45-24-39(40,41)42)21-28(49)18-27(17-25-9-4-3-5-10-25)35(51)46-34-29-12-6-7-13-32(29)53-23-31(34)50;1-6(9-10)7-3-2-4-8-5-7/h3-14,19-20,27-28,30-31,34,49-50H,15-18,21-24H2,1-2H3,(H,45,52)(H,46,51);2-5,10H,1H3/b;9-6+/t27-,28-,30+,31-,34+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 886.97 g/mol, XLogP of 5.14, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172947467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).