(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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H44ClF3N6O6 — CID 10169530

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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2cncc(Cl)c2)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/C39H44ClF3N6O6/c1-38(2,37-45-19-33(55-37)26-15-27(40)18-44-17-26)49-13-12-48(30(21-49)36(53)46-23-39(41,42)43)20-28(50)16-25(14-24-8-4-3-5-9-24)35(52)47-34-29-10-6-7-11-32(29)54-22-31(34)51/h3-11,15,17-19,25,28,30-31,34,50-51H,12-14,16,20-23H2,1-2H3,(H,46,53)(H,47,52)/t25-,28+,30+,31-,34+/m1/s1
InChIKeyHDTXCPBQQDOBHP-OBZUUKCFSA-N
MW785.26 g/mol
LogP4.51
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-[2-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-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-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 10169530) has the molecular formula C39H44ClF3N6O6 and a molecular weight of 785.26 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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-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-[2-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID10169530
Molecular FormulaC39H44ClF3N6O6
Molecular Weight785.26 g/mol
Exact Mass784.30
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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2cncc(Cl)c2)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/C39H44ClF3N6O6/c1-38(2,37-45-19-33(55-37)26-15-27(40)18-44-17-26)49-13-12-48(30(21-49)36(53)46-23-39(41,42)43)20-28(50)16-25(14-24-8-4-3-5-9-24)35(52)47-34-29-10-6-7-11-32(29)54-22-31(34)51/h3-11,15,17-19,25,28,30-31,34,50-51H,12-14,16,20-23H2,1-2H3,(H,46,53)(H,47,52)/t25-,28+,30+,31-,34+/m1/s1
InChIKeyHDTXCPBQQDOBHP-OBZUUKCFSA-N
XLogP4.51
TPSA153.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.26
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

CID 493830
CID 493830
CID 9875352
CID 9875352
CID 9940105
CID 9940105
CID 10122981
CID 10122981
CID 10123174
CID 10123174
CID 10146899
CID 10146899
CID 10146906
CID 10146906
CID 10190433
CID 10190433
CID 10190506
CID 10190506
CID 10212348
CID 10212348
CID 10212356
CID 10212356
CID 10212550
CID 10212550

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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-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-[2-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 10169530) 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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-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-[2-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-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-[2-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2cncc(Cl)c2)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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is HDTXCPBQQDOBHP-OBZUUKCFSA-N. The full InChI is InChI=1S/C39H44ClF3N6O6/c1-38(2,37-45-19-33(55-37)26-15-27(40)18-44-17-26)49-13-12-48(30(21-49)36(53)46-23-39(41,42)43)20-28(50)16-25(14-24-8-4-3-5-9-24)35(52)47-34-29-10-6-7-11-32(29)54-22-31(34)51/h3-11,15,17-19,25,28,30-31,34,50-51H,12-14,16,20-23H2,1-2H3,(H,46,53)(H,47,52)/t25-,28+,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-[2-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-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-[5-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 785.26 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-(5-chloro-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 10169530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).