ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate

C30H42N2O4 — CID 101424212

IUPACethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate
SMILESCCCCN(C(=O)C[C@H](CC(=O)OCC)c1ccccc1)[C@H](CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C30H42N2O4/c1-5-7-18-32(27(19-23(3)4)30(35)31-22-24-14-10-8-11-15-24)28(33)20-26(21-29(34)36-6-2)25-16-12-9-13-17-25/h8-17,23,26-27H,5-7,18-22H2,1-4H3,(H,31,35)/t26-,27-/m1/s1
InChIKeyULIMUHBEJIEODT-KAYWLYCHSA-N
MW494.68 g/mol
LogP5.47
Rot. Bonds15

About ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate

ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate (PubChem CID 101424212) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate
PubChem CID101424212
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Nameethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate
SMILESCCCCN(C(=O)C[C@H](CC(=O)OCC)c1ccccc1)[C@H](CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C30H42N2O4/c1-5-7-18-32(27(19-23(3)4)30(35)31-22-24-14-10-8-11-15-24)28(33)20-26(21-29(34)36-6-2)25-16-12-9-13-17-25/h8-17,23,26-27H,5-7,18-22H2,1-4H3,(H,31,35)/t26-,27-/m1/s1
InChIKeyULIMUHBEJIEODT-KAYWLYCHSA-N
XLogP5.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate?
The IUPAC name of ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate (CID 101424212) is ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate.
What is the SMILES notation for ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate?
The canonical SMILES for ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate is CCCCN(C(=O)C[C@H](CC(=O)OCC)c1ccccc1)[C@H](CC(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate?
The InChIKey is ULIMUHBEJIEODT-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-5-7-18-32(27(19-23(3)4)30(35)31-22-24-14-10-8-11-15-24)28(33)20-26(21-29(34)36-6-2)25-16-12-9-13-17-25/h8-17,23,26-27H,5-7,18-22H2,1-4H3,(H,31,35)/t26-,27-/m1/s1.
What are the key properties of ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate?
ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate has a molecular weight of 494.68 g/mol, XLogP of 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 101424212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).