(2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid

C76H88F4N16O16 — CID 158671275

IUPAC(2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid
SMILESC=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(CCC)CCC.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](C)c1ccc2c(c1)OC(F)(F)O2.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CCC)c1ccc2c(c1)OC(F)(F)O2.CNC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(C)=O
InChIInChI=1S/C23H24F2N4O5.C21H20F2N4O5.C19H28N4O3.C13H16N4O3/c1-3-4-16(14-5-6-17-18(11-14)34-23(24,25)33-17)28-22(32)29-12(2)15(20(29)21(30)31)9-13-7-8-27-19(26)10-13;1-10(13-3-4-15-16(9-13)32-21(22,23)31-15)26-20(30)27-11(2)14(18(27)19(28)29)7-12-5-6-25-17(24)8-12;1-4-6-14(7-5-2)22-19(26)23-12(3)15(17(23)18(24)25)10-13-8-9-21-16(20)11-13;1-7(18)11-9(12(19)17(11)13(20)15-2)5-8-3-4-16-10(14)6-8/h5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);3-6,8-10,14,18H,2,7H2,1H3,(H2,24,25)(H,26,30)(H,28,29);8-9,11,14-15,17H,3-7,10H2,1-2H3,(H2,20,21)(H,22,26)(H,24,25);3-4,6,9,11H,5H2,1-2H3,(H2,14,16)(H,15,20)/t15-,16+,20-;10-,14-,18-;15-,17-;9-,11-/m0001/s1
InChIKeyIDZCWOYGORNMJZ-CDDHJKHHSA-N
MW1557.63 g/mol
LogP9.32
Rot. Bonds23

About (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid

(2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid (PubChem CID 158671275) has the molecular formula C76H88F4N16O16 and a molecular weight of 1557.63 g/mol. Its IUPAC name is (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid
PubChem CID158671275
Molecular FormulaC76H88F4N16O16
Molecular Weight1557.63 g/mol
Exact Mass1556.65
IUPAC Name(2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid
SMILESC=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(CCC)CCC.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](C)c1ccc2c(c1)OC(F)(F)O2.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CCC)c1ccc2c(c1)OC(F)(F)O2.CNC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(C)=O
InChIInChI=1S/C23H24F2N4O5.C21H20F2N4O5.C19H28N4O3.C13H16N4O3/c1-3-4-16(14-5-6-17-18(11-14)34-23(24,25)33-17)28-22(32)29-12(2)15(20(29)21(30)31)9-13-7-8-27-19(26)10-13;1-10(13-3-4-15-16(9-13)32-21(22,23)31-15)26-20(30)27-11(2)14(18(27)19(28)29)7-12-5-6-25-17(24)8-12;1-4-6-14(7-5-2)22-19(26)23-12(3)15(17(23)18(24)25)10-13-8-9-21-16(20)11-13;1-7(18)11-9(12(19)17(11)13(20)15-2)5-8-3-4-16-10(14)6-8/h5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);3-6,8-10,14,18H,2,7H2,1H3,(H2,24,25)(H,26,30)(H,28,29);8-9,11,14-15,17H,3-7,10H2,1-2H3,(H2,20,21)(H,22,26)(H,24,25);3-4,6,9,11H,5H2,1-2H3,(H2,14,16)(H,15,20)/t15-,16+,20-;10-,14-,18-;15-,17-;9-,11-/m0001/s1
InChIKeyIDZCWOYGORNMJZ-CDDHJKHHSA-N
XLogP9.32
TPSA467.96 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.63
LogP ≤ 59.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid (CID 158671275) is (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid is C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(CCC)CCC.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](C)c1ccc2c(c1)OC(F)(F)O2.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CCC)c1ccc2c(c1)OC(F)(F)O2.CNC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(C)=O.
What is the InChIKey of (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid?
The InChIKey is IDZCWOYGORNMJZ-CDDHJKHHSA-N. The full InChI is InChI=1S/C23H24F2N4O5.C21H20F2N4O5.C19H28N4O3.C13H16N4O3/c1-3-4-16(14-5-6-17-18(11-14)34-23(24,25)33-17)28-22(32)29-12(2)15(20(29)21(30)31)9-13-7-8-27-19(26)10-13;1-10(13-3-4-15-16(9-13)32-21(22,23)31-15)26-20(30)27-11(2)14(18(27)19(28)29)7-12-5-6-25-17(24)8-12;1-4-6-14(7-5-2)22-19(26)23-12(3)15(17(23)18(24)25)10-13-8-9-21-16(20)11-13;1-7(18)11-9(12(19)17(11)13(20)15-2)5-8-3-4-16-10(14)6-8/h5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);3-6,8-10,14,18H,2,7H2,1H3,(H2,24,25)(H,26,30)(H,28,29);8-9,11,14-15,17H,3-7,10H2,1-2H3,(H2,20,21)(H,22,26)(H,24,25);3-4,6,9,11H,5H2,1-2H3,(H2,14,16)(H,15,20)/t15-,16+,20-;10-,14-,18-;15-,17-;9-,11-/m0001/s1.
What are the key properties of (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid?
(2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid has a molecular weight of 1557.63 g/mol, XLogP of 9.32, 23 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-acetyl-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid is sourced from PubChem (CID 158671275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).