3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

C40H43N9O8 — CID 123780050

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCCCC(NC(=O)N1C(=O)C(Cc2ccnc(NCc3cccc(C(C)NC(=O)N4C(=O)C(Cc5ccnc(N)c5)C4C(=O)O)n3)c2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C40H43N9O8/c1-3-8-30(25-9-5-4-6-10-25)47-40(57)49-34(38(54)55)28(36(49)51)18-24-14-16-43-32(20-24)44-21-26-11-7-12-29(46-26)22(2)45-39(56)48-33(37(52)53)27(35(48)50)17-23-13-15-42-31(41)19-23/h4-7,9-16,19-20,22,27-28,30,33-34H,3,8,17-18,21H2,1-2H3,(H2,41,42)(H,43,44)(H,45,56)(H,47,57)(H,52,53)(H,54,55)
InChIKeyNYFXGOZNEKVFGA-UHFFFAOYSA-N
MW777.84 g/mol
LogP3.70
Rot. Bonds15

About 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123780050) has the molecular formula C40H43N9O8 and a molecular weight of 777.84 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123780050
Molecular FormulaC40H43N9O8
Molecular Weight777.84 g/mol
Exact Mass777.32
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCCCC(NC(=O)N1C(=O)C(Cc2ccnc(NCc3cccc(C(C)NC(=O)N4C(=O)C(Cc5ccnc(N)c5)C4C(=O)O)n3)c2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C40H43N9O8/c1-3-8-30(25-9-5-4-6-10-25)47-40(57)49-34(38(54)55)28(36(49)51)18-24-14-16-43-32(20-24)44-21-26-11-7-12-29(46-26)22(2)45-39(56)48-33(37(52)53)27(35(48)50)17-23-13-15-42-31(41)19-23/h4-7,9-16,19-20,22,27-28,30,33-34H,3,8,17-18,21H2,1-2H3,(H2,41,42)(H,43,44)(H,45,56)(H,47,57)(H,52,53)(H,54,55)
InChIKeyNYFXGOZNEKVFGA-UHFFFAOYSA-N
XLogP3.70
TPSA250.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123780050) is 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is CCCC(NC(=O)N1C(=O)C(Cc2ccnc(NCc3cccc(C(C)NC(=O)N4C(=O)C(Cc5ccnc(N)c5)C4C(=O)O)n3)c2)C1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is NYFXGOZNEKVFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N9O8/c1-3-8-30(25-9-5-4-6-10-25)47-40(57)49-34(38(54)55)28(36(49)51)18-24-14-16-43-32(20-24)44-21-26-11-7-12-29(46-26)22(2)45-39(56)48-33(37(52)53)27(35(48)50)17-23-13-15-42-31(41)19-23/h4-7,9-16,19-20,22,27-28,30,33-34H,3,8,17-18,21H2,1-2H3,(H2,41,42)(H,43,44)(H,45,56)(H,47,57)(H,52,53)(H,54,55).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 777.84 g/mol, XLogP of 3.70, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-[6-[[[4-[[2-carboxy-4-oxo-1-(1-phenylbutylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]methyl]-2-pyridinyl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123780050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).