(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

C39H37N11O8 — CID 138546208

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2cc(Nc3cc(C[C@H]4C(=O)N(C(=O)N[C@H](C)c5cncnc5)[C@@H]4C(=O)O)ccn3)ccc12
InChIInChI=1S/C39H37N11O8/c1-19(24-15-42-18-43-16-24)46-38(57)49-33(37(55)56)28(35(49)52)10-22-6-8-45-31(12-22)48-25-3-4-26-23(13-25)14-41-17-29(26)20(2)47-39(58)50-32(36(53)54)27(34(50)51)9-21-5-7-44-30(40)11-21/h3-8,11-20,27-28,32-33H,9-10H2,1-2H3,(H2,40,44)(H,45,48)(H,46,57)(H,47,58)(H,53,54)(H,55,56)/t19-,20?,27-,28-,32+,33+/m1/s1
InChIKeyHORGJLQKQMEKJC-BUHRYOPRSA-N
MW787.79 g/mol
LogP2.99
Rot. Bonds12

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 138546208) has the molecular formula C39H37N11O8 and a molecular weight of 787.79 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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID138546208
Molecular FormulaC39H37N11O8
Molecular Weight787.79 g/mol
Exact Mass787.28
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2cc(Nc3cc(C[C@H]4C(=O)N(C(=O)N[C@H](C)c5cncnc5)[C@@H]4C(=O)O)ccn3)ccc12
InChIInChI=1S/C39H37N11O8/c1-19(24-15-42-18-43-16-24)46-38(57)49-33(37(55)56)28(35(49)52)10-22-6-8-45-31(12-22)48-25-3-4-26-23(13-25)14-41-17-29(26)20(2)47-39(58)50-32(36(53)54)27(34(50)51)9-21-5-7-44-30(40)11-21/h3-8,11-20,27-28,32-33H,9-10H2,1-2H3,(H2,40,44)(H,45,48)(H,46,57)(H,47,58)(H,53,54)(H,55,56)/t19-,20?,27-,28-,32+,33+/m1/s1
InChIKeyHORGJLQKQMEKJC-BUHRYOPRSA-N
XLogP2.99
TPSA275.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.79
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 138546208) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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(N)c2)[C@H]1C(=O)O)c1cncc2cc(Nc3cc(C[C@H]4C(=O)N(C(=O)N[C@H](C)c5cncnc5)[C@@H]4C(=O)O)ccn3)ccc12.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is HORGJLQKQMEKJC-BUHRYOPRSA-N. The full InChI is InChI=1S/C39H37N11O8/c1-19(24-15-42-18-43-16-24)46-38(57)49-33(37(55)56)28(35(49)52)10-22-6-8-45-31(12-22)48-25-3-4-26-23(13-25)14-41-17-29(26)20(2)47-39(58)50-32(36(53)54)27(34(50)51)9-21-5-7-44-30(40)11-21/h3-8,11-20,27-28,32-33H,9-10H2,1-2H3,(H2,40,44)(H,45,48)(H,46,57)(H,47,58)(H,53,54)(H,55,56)/t19-,20?,27-,28-,32+,33+/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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 787.79 g/mol, XLogP of 2.99, 12 rotatable bonds, 6 hydrogen bond donors, and 13 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-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 138546208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).