(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide

C29H31F2N3O4 — CID 54214580

IUPAC(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N(C(=O)CNC(C)(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H31F2N3O4/c1-19(33-26(35)15-20-13-21(30)16-22(31)14-20)28(37)34(27(36)18-32-29(2,3)4)23-9-8-12-25(17-23)38-24-10-6-5-7-11-24/h5-14,16-17,19,32H,15,18H2,1-4H3,(H,33,35)/t19-/m0/s1
InChIKeyPYGLEKJILNXRML-IBGZPJMESA-N
MW523.58 g/mol
LogP4.75
Rot. Bonds9

About (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide

(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide (PubChem CID 54214580) has the molecular formula C29H31F2N3O4 and a molecular weight of 523.58 g/mol. Its IUPAC name is (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide
PubChem CID54214580
Molecular FormulaC29H31F2N3O4
Molecular Weight523.58 g/mol
Exact Mass523.23
IUPAC Name(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N(C(=O)CNC(C)(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H31F2N3O4/c1-19(33-26(35)15-20-13-21(30)16-22(31)14-20)28(37)34(27(36)18-32-29(2,3)4)23-9-8-12-25(17-23)38-24-10-6-5-7-11-24/h5-14,16-17,19,32H,15,18H2,1-4H3,(H,33,35)/t19-/m0/s1
InChIKeyPYGLEKJILNXRML-IBGZPJMESA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide?
The IUPAC name of (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide (CID 54214580) is (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N(C(=O)CNC(C)(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide?
The InChIKey is PYGLEKJILNXRML-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31F2N3O4/c1-19(33-26(35)15-20-13-21(30)16-22(31)14-20)28(37)34(27(36)18-32-29(2,3)4)23-9-8-12-25(17-23)38-24-10-6-5-7-11-24/h5-14,16-17,19,32H,15,18H2,1-4H3,(H,33,35)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide?
(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide has a molecular weight of 523.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 54214580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).