ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate

C30H38N4O7 — CID 155559818

IUPACethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(O)CC(=O)c1ccncc1
InChIInChI=1S/C30H38N4O7/c1-2-41-27(37)11-10-23(18-22-9-6-14-32-28(22)38)33-29(39)24(17-20-7-4-3-5-8-20)34-30(40)26(36)19-25(35)21-12-15-31-16-13-21/h3-5,7-8,12-13,15-16,22-24,26,36H,2,6,9-11,14,17-19H2,1H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24-,26?/m0/s1
InChIKeyWGQLTPDIKHWLNL-YGZCJARRSA-N
MW566.66 g/mol
LogP1.49
Rot. Bonds15

About ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate

ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate (PubChem CID 155559818) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate
PubChem CID155559818
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Nameethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(O)CC(=O)c1ccncc1
InChIInChI=1S/C30H38N4O7/c1-2-41-27(37)11-10-23(18-22-9-6-14-32-28(22)38)33-29(39)24(17-20-7-4-3-5-8-20)34-30(40)26(36)19-25(35)21-12-15-31-16-13-21/h3-5,7-8,12-13,15-16,22-24,26,36H,2,6,9-11,14,17-19H2,1H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24-,26?/m0/s1
InChIKeyWGQLTPDIKHWLNL-YGZCJARRSA-N
XLogP1.49
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate (CID 155559818) is ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate is CCOC(=O)CC[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(O)CC(=O)c1ccncc1.
What is the InChIKey of ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate?
The InChIKey is WGQLTPDIKHWLNL-YGZCJARRSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-2-41-27(37)11-10-23(18-22-9-6-14-32-28(22)38)33-29(39)24(17-20-7-4-3-5-8-20)34-30(40)26(36)19-25(35)21-12-15-31-16-13-21/h3-5,7-8,12-13,15-16,22-24,26,36H,2,6,9-11,14,17-19H2,1H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24-,26?/m0/s1.
What are the key properties of ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate?
ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate has a molecular weight of 566.66 g/mol, XLogP of 1.49, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[[(2S)-2-[(2-hydroxy-4-oxo-4-pyridin-4-ylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pentanoate is sourced from PubChem (CID 155559818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).