ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate

C30H35N3O4 — CID 155691563

IUPACethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)NCc1ccncc1
InChIInChI=1S/C30H35N3O4/c1-3-37-30(36)22(2)19-27(20-23-9-11-26(12-10-23)25-7-5-4-6-8-25)33-29(35)14-13-28(34)32-21-24-15-17-31-18-16-24/h4-12,15-18,22,27H,3,13-14,19-21H2,1-2H3,(H,32,34)(H,33,35)/t22?,27-/m0/s1
InChIKeyRIJHXKWTUXXRPM-ZUILJJEPSA-N
MW501.63 g/mol
LogP4.46
Rot. Bonds13

About ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate

ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate (PubChem CID 155691563) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
PubChem CID155691563
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Nameethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)NCc1ccncc1
InChIInChI=1S/C30H35N3O4/c1-3-37-30(36)22(2)19-27(20-23-9-11-26(12-10-23)25-7-5-4-6-8-25)33-29(35)14-13-28(34)32-21-24-15-17-31-18-16-24/h4-12,15-18,22,27H,3,13-14,19-21H2,1-2H3,(H,32,34)(H,33,35)/t22?,27-/m0/s1
InChIKeyRIJHXKWTUXXRPM-ZUILJJEPSA-N
XLogP4.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate (CID 155691563) is ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate is CCOC(=O)C(C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)NCc1ccncc1.
What is the InChIKey of ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate?
The InChIKey is RIJHXKWTUXXRPM-ZUILJJEPSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-3-37-30(36)22(2)19-27(20-23-9-11-26(12-10-23)25-7-5-4-6-8-25)33-29(35)14-13-28(34)32-21-24-15-17-31-18-16-24/h4-12,15-18,22,27H,3,13-14,19-21H2,1-2H3,(H,32,34)(H,33,35)/t22?,27-/m0/s1.
What are the key properties of ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate?
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate has a molecular weight of 501.63 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 155691563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).