ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate

C30H41N3O4 — CID 10767921

IUPACethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C30H41N3O4/c1-4-37-28(36)30(21-24-15-9-6-10-16-24)19-12-20-33(22-30)26(34)25(32-27(35)29(2,3)31)18-11-17-23-13-7-5-8-14-23/h5-10,13-16,25H,4,11-12,17-22,31H2,1-3H3,(H,32,35)/t25-,30+/m1/s1
InChIKeyUEJDIZNZXONXEL-RNAHPLFWSA-N
MW507.68 g/mol
LogP3.65
Rot. Bonds11

About ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate

ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate (PubChem CID 10767921) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate
PubChem CID10767921
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Nameethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C30H41N3O4/c1-4-37-28(36)30(21-24-15-9-6-10-16-24)19-12-20-33(22-30)26(34)25(32-27(35)29(2,3)31)18-11-17-23-13-7-5-8-14-23/h5-10,13-16,25H,4,11-12,17-22,31H2,1-3H3,(H,32,35)/t25-,30+/m1/s1
InChIKeyUEJDIZNZXONXEL-RNAHPLFWSA-N
XLogP3.65
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate (CID 10767921) is ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate?
The InChIKey is UEJDIZNZXONXEL-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-4-37-28(36)30(21-24-15-9-6-10-16-24)19-12-20-33(22-30)26(34)25(32-27(35)29(2,3)31)18-11-17-23-13-7-5-8-14-23/h5-10,13-16,25H,4,11-12,17-22,31H2,1-3H3,(H,32,35)/t25-,30+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 10767921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).