(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide

C33H40F5N3O5 — CID 78322120

IUPAC(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide
SMILESCCC[C@H](NC(=O)[C@H](Cc1cc(F)c(O)c(F)c1)N[C@@H](c1ccc(C2CCOCC2)cc1)C(F)(F)F)C(=O)C(=O)NC1CCCC1
InChIInChI=1S/C33H40F5N3O5/c1-2-5-26(29(43)32(45)39-23-6-3-4-7-23)41-31(44)27(18-19-16-24(34)28(42)25(35)17-19)40-30(33(36,37)38)22-10-8-20(9-11-22)21-12-14-46-15-13-21/h8-11,16-17,21,23,26-27,30,40,42H,2-7,12-15,18H2,1H3,(H,39,45)(H,41,44)/t26-,27-,30-/m0/s1
InChIKeyBMYDYXNGYGYEEB-VWYPKUQYSA-N
MW653.69 g/mol
LogP5.28
Rot. Bonds13

About (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide

(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide (PubChem CID 78322120) has the molecular formula C33H40F5N3O5 and a molecular weight of 653.69 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide
PubChem CID78322120
Molecular FormulaC33H40F5N3O5
Molecular Weight653.69 g/mol
Exact Mass653.29
IUPAC Name(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide
SMILESCCC[C@H](NC(=O)[C@H](Cc1cc(F)c(O)c(F)c1)N[C@@H](c1ccc(C2CCOCC2)cc1)C(F)(F)F)C(=O)C(=O)NC1CCCC1
InChIInChI=1S/C33H40F5N3O5/c1-2-5-26(29(43)32(45)39-23-6-3-4-7-23)41-31(44)27(18-19-16-24(34)28(42)25(35)17-19)40-30(33(36,37)38)22-10-8-20(9-11-22)21-12-14-46-15-13-21/h8-11,16-17,21,23,26-27,30,40,42H,2-7,12-15,18H2,1H3,(H,39,45)(H,41,44)/t26-,27-,30-/m0/s1
InChIKeyBMYDYXNGYGYEEB-VWYPKUQYSA-N
XLogP5.28
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide?
The IUPAC name of (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide (CID 78322120) is (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide is CCC[C@H](NC(=O)[C@H](Cc1cc(F)c(O)c(F)c1)N[C@@H](c1ccc(C2CCOCC2)cc1)C(F)(F)F)C(=O)C(=O)NC1CCCC1.
What is the InChIKey of (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide?
The InChIKey is BMYDYXNGYGYEEB-VWYPKUQYSA-N. The full InChI is InChI=1S/C33H40F5N3O5/c1-2-5-26(29(43)32(45)39-23-6-3-4-7-23)41-31(44)27(18-19-16-24(34)28(42)25(35)17-19)40-30(33(36,37)38)22-10-8-20(9-11-22)21-12-14-46-15-13-21/h8-11,16-17,21,23,26-27,30,40,42H,2-7,12-15,18H2,1H3,(H,39,45)(H,41,44)/t26-,27-,30-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide?
(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide has a molecular weight of 653.69 g/mol, XLogP of 5.28, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide is sourced from PubChem (CID 78322120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).