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

C41H49F3N6O7 — CID 20598974

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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIInChI=1S/C41H49F3N6O7/c1-4-55-30-18-28(19-45-20-30)35-21-46-39(57-35)40(2,3)50-15-14-49(32(23-50)38(54)47-25-41(42,43)44)22-29(51)17-27(16-26-10-6-5-7-11-26)37(53)48-36-31-12-8-9-13-34(31)56-24-33(36)52/h5-13,18-21,27,29,32-33,36,51-52H,4,14-17,22-25H2,1-3H3,(H,47,54)(H,48,53)/t27-,29+,32+,33-,36+/m1/s1
InChIKeyDTZNEUUUUQWTQT-VSMDTUIGSA-N
MW794.87 g/mol
LogP4.26
Rot. Bonds15

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-ethoxy-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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 20598974) has the molecular formula C41H49F3N6O7 and a molecular weight of 794.87 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]-4-[2-[5-(5-ethoxy-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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID20598974
Molecular FormulaC41H49F3N6O7
Molecular Weight794.87 g/mol
Exact Mass794.36
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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIInChI=1S/C41H49F3N6O7/c1-4-55-30-18-28(19-45-20-30)35-21-46-39(57-35)40(2,3)50-15-14-49(32(23-50)38(54)47-25-41(42,43)44)22-29(51)17-27(16-26-10-6-5-7-11-26)37(53)48-36-31-12-8-9-13-34(31)56-24-33(36)52/h5-13,18-21,27,29,32-33,36,51-52H,4,14-17,22-25H2,1-3H3,(H,47,54)(H,48,53)/t27-,29+,32+,33-,36+/m1/s1
InChIKeyDTZNEUUUUQWTQT-VSMDTUIGSA-N
XLogP4.26
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.87
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide 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-(5-ethoxy-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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 20598974) 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-ethoxy-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-ethoxy-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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CCOc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is DTZNEUUUUQWTQT-VSMDTUIGSA-N. The full InChI is InChI=1S/C41H49F3N6O7/c1-4-55-30-18-28(19-45-20-30)35-21-46-39(57-35)40(2,3)50-15-14-49(32(23-50)38(54)47-25-41(42,43)44)22-29(51)17-27(16-26-10-6-5-7-11-26)37(53)48-36-31-12-8-9-13-34(31)56-24-33(36)52/h5-13,18-21,27,29,32-33,36,51-52H,4,14-17,22-25H2,1-3H3,(H,47,54)(H,48,53)/t27-,29+,32+,33-,36+/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-ethoxy-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-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 794.87 g/mol, XLogP of 4.26, 15 rotatable bonds, 4 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-(5-ethoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 20598974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).