methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

C27H33N3O5 — CID 5278769

IUPACmethyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N1C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C27H33N3O5/c1-18(2)17-28-25(32)22(15-20-12-8-5-9-13-20)30-23(16-24(30)31)26(33)29-21(27(34)35-3)14-19-10-6-4-7-11-19/h4-13,18,21-23H,14-17H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyAEZZCFDDKMKSKI-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.87
Rot. Bonds11

About methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 5278769) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID5278769
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namemethyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N1C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C27H33N3O5/c1-18(2)17-28-25(32)22(15-20-12-8-5-9-13-20)30-23(16-24(30)31)26(33)29-21(27(34)35-3)14-19-10-6-4-7-11-19/h4-13,18,21-23H,14-17H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyAEZZCFDDKMKSKI-UHFFFAOYSA-N
XLogP1.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate (CID 5278769) is methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N1C(Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is AEZZCFDDKMKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18(2)17-28-25(32)22(15-20-12-8-5-9-13-20)30-23(16-24(30)31)26(33)29-21(27(34)35-3)14-19-10-6-4-7-11-19/h4-13,18,21-23H,14-17H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 479.58 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5278769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).