ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

C25H26N4O4 — CID 91167581

IUPACethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C25H26N4O4/c1-3-33-24(31)22-20(13-16-11-12-27-21(26)14-16)23(30)29(22)25(32)28-15(2)18-10-6-8-17-7-4-5-9-19(17)18/h4-12,14-15,20,22H,3,13H2,1-2H3,(H2,26,27)(H,28,32)/t15-,20-,22+/m1/s1
InChIKeyBRJFXDHNHSEYRG-QPJICYPMSA-N
MW446.51 g/mol
LogP3.22
Rot. Bonds6

About ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 91167581) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
PubChem CID91167581
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C25H26N4O4/c1-3-33-24(31)22-20(13-16-11-12-27-21(26)14-16)23(30)29(22)25(32)28-15(2)18-10-6-8-17-7-4-5-9-19(17)18/h4-12,14-15,20,22H,3,13H2,1-2H3,(H2,26,27)(H,28,32)/t15-,20-,22+/m1/s1
InChIKeyBRJFXDHNHSEYRG-QPJICYPMSA-N
XLogP3.22
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

Frunexian
CID 118291958
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
CID 118300326
US11345679, Example 46
CID 139548832
US11345679, Example 16
CID 139548890
US11345679, Example 42
CID 155788317
Frunexian hydrochloride
CID 156770482
methyl (2S,3R)-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-3-[[(1R)-1-phenylethyl]carbamoyl-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methyl]amino]azetidine-2-carboxylate
CID 57589766
[(2S,3R)-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxo-3-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methyl]azetidin-2-yl]methyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 57589772
(2S,3R)-2-(hydroxymethyl)-N-[(1R)-1-naphthalen-1-ylethyl]-4-oxo-3-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methyl]azetidine-1-carboxamide
CID 57589854
2,2,2-trifluoro-N-[4-[[[(2S,3R)-2-methoxycarbonyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidin-3-yl]-[[(1R)-1-phenylethyl]carbamoyl]amino]methyl]-2-pyridinyl]ethanimidate
CID 57731408
3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68600783
(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68600788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (CID 91167581) is ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is BRJFXDHNHSEYRG-QPJICYPMSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-33-24(31)22-20(13-16-11-12-27-21(26)14-16)23(30)29(22)25(32)28-15(2)18-10-6-8-17-7-4-5-9-19(17)18/h4-12,14-15,20,22H,3,13H2,1-2H3,(H2,26,27)(H,28,32)/t15-,20-,22+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 91167581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).