(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C21H26N4O5 — CID 146729966

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOC1=CC=C([C@@H](C)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)C(C)C1
InChIInChI=1S/C21H26N4O5/c1-11-8-14(30-3)4-5-15(11)12(2)24-21(29)25-18(20(27)28)16(19(25)26)9-13-6-7-23-17(22)10-13/h4-7,10-12,16,18H,8-9H2,1-3H3,(H2,22,23)(H,24,29)(H,27,28)/t11?,12-,16-,18+/m1/s1
InChIKeyRHFXIBQLNYVPKM-CMDXXSDUSA-N
MW414.46 g/mol
LogP1.71
Rot. Bonds6

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 146729966) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID146729966
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOC1=CC=C([C@@H](C)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)C(C)C1
InChIInChI=1S/C21H26N4O5/c1-11-8-14(30-3)4-5-15(11)12(2)24-21(29)25-18(20(27)28)16(19(25)26)9-13-6-7-23-17(22)10-13/h4-7,10-12,16,18H,8-9H2,1-3H3,(H2,22,23)(H,24,29)(H,27,28)/t11?,12-,16-,18+/m1/s1
InChIKeyRHFXIBQLNYVPKM-CMDXXSDUSA-N
XLogP1.71
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123788534
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(2,2-diphenylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 138546249
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
[1-[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidin-1-yl]-2-methylprop-1-enyl]azanide
CID 163502987
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 146729966) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is COC1=CC=C([C@@H](C)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)C(C)C1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is RHFXIBQLNYVPKM-CMDXXSDUSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-11-8-14(30-3)4-5-15(11)12(2)24-21(29)25-18(20(27)28)16(19(25)26)9-13-6-7-23-17(22)10-13/h4-7,10-12,16,18H,8-9H2,1-3H3,(H2,22,23)(H,24,29)(H,27,28)/t11?,12-,16-,18+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 146729966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).