(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

C44H40N10O8 — CID 166882443

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(Nc3ccc4c(C(C)NC(=O)N5C(=O)[C@H](Cc6ccnc(N)c6)[C@H]5C(=O)O)cncc4c3)c2)[C@H]1C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C44H40N10O8/c1-22(27-17-26-5-3-4-6-34(26)49-20-27)50-43(61)53-38(42(59)60)32(40(53)56)14-25-10-12-48-36(16-25)52-29-7-8-30-28(18-29)19-46-21-33(30)23(2)51-44(62)54-37(41(57)58)31(39(54)55)13-24-9-11-47-35(45)15-24/h3-12,15-23,31-32,37-38H,13-14H2,1-2H3,(H2,45,47)(H,48,52)(H,50,61)(H,51,62)(H,57,58)(H,59,60)/t22?,23?,31-,32-,37+,38+/m1/s1
InChIKeyZHRCKAPWVBTJBY-JSWKHISNSA-N
MW836.87 g/mol
LogP4.75
Rot. Bonds12

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 166882443) has the molecular formula C44H40N10O8 and a molecular weight of 836.87 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID166882443
Molecular FormulaC44H40N10O8
Molecular Weight836.87 g/mol
Exact Mass836.30
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(Nc3ccc4c(C(C)NC(=O)N5C(=O)[C@H](Cc6ccnc(N)c6)[C@H]5C(=O)O)cncc4c3)c2)[C@H]1C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C44H40N10O8/c1-22(27-17-26-5-3-4-6-34(26)49-20-27)50-43(61)53-38(42(59)60)32(40(53)56)14-25-10-12-48-36(16-25)52-29-7-8-30-28(18-29)19-46-21-33(30)23(2)51-44(62)54-37(41(57)58)31(39(54)55)13-24-9-11-47-35(45)15-24/h3-12,15-23,31-32,37-38H,13-14H2,1-2H3,(H2,45,47)(H,48,52)(H,50,61)(H,51,62)(H,57,58)(H,59,60)/t22?,23?,31-,32-,37+,38+/m1/s1
InChIKeyZHRCKAPWVBTJBY-JSWKHISNSA-N
XLogP4.75
TPSA263.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.87
LogP ≤ 54.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 166882443) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)[C@H](Cc2ccnc(Nc3ccc4c(C(C)NC(=O)N5C(=O)[C@H](Cc6ccnc(N)c6)[C@H]5C(=O)O)cncc4c3)c2)[C@H]1C(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ZHRCKAPWVBTJBY-JSWKHISNSA-N. The full InChI is InChI=1S/C44H40N10O8/c1-22(27-17-26-5-3-4-6-34(26)49-20-27)50-43(61)53-38(42(59)60)32(40(53)56)14-25-10-12-48-36(16-25)52-29-7-8-30-28(18-29)19-46-21-33(30)23(2)51-44(62)54-37(41(57)58)31(39(54)55)13-24-9-11-47-35(45)15-24/h3-12,15-23,31-32,37-38H,13-14H2,1-2H3,(H2,45,47)(H,48,52)(H,50,61)(H,51,62)(H,57,58)(H,59,60)/t22?,23?,31-,32-,37+,38+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 836.87 g/mol, XLogP of 4.75, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 166882443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).