(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H28ClN3O7 — CID 146619640

IUPAC(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CCCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12
InChIInChI=1S/C22H28ClN3O7/c1-10-13(18(22(32)33)26-17(10)15(11(2)27)21(26)31)9-25(3)8-4-7-24-20(30)12-5-6-14(28)19(29)16(12)23/h5-6,10-11,15,17,27-29H,4,7-9H2,1-3H3,(H,24,30)(H,32,33)/t10-,11+,15+,17+/m0/s1
InChIKeyDQXUPXCMSDFYEW-WIILHCKQSA-N
MW481.93 g/mol
LogP1.00
Rot. Bonds9

About (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 146619640) has the molecular formula C22H28ClN3O7 and a molecular weight of 481.93 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID146619640
Molecular FormulaC22H28ClN3O7
Molecular Weight481.93 g/mol
Exact Mass481.16
IUPAC Name(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CCCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12
InChIInChI=1S/C22H28ClN3O7/c1-10-13(18(22(32)33)26-17(10)15(11(2)27)21(26)31)9-25(3)8-4-7-24-20(30)12-5-6-14(28)19(29)16(12)23/h5-6,10-11,15,17,27-29H,4,7-9H2,1-3H3,(H,24,30)(H,32,33)/t10-,11+,15+,17+/m0/s1
InChIKeyDQXUPXCMSDFYEW-WIILHCKQSA-N
XLogP1.00
TPSA150.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 142494063
(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146620477
(4S,5R,6S)-3-[[2-[(3,4-dihydroxy-2-methylbenzoyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146619494
(4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146619398
(5R,6S)-3-[[2-[(3,4-dihydroxybenzoyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163504994
(4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 142494053
(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid
CID 142494032
[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium
CID 148555212
2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide
CID 142493989
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146620515
phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70910653

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 146619640) is (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CCCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DQXUPXCMSDFYEW-WIILHCKQSA-N. The full InChI is InChI=1S/C22H28ClN3O7/c1-10-13(18(22(32)33)26-17(10)15(11(2)27)21(26)31)9-25(3)8-4-7-24-20(30)12-5-6-14(28)19(29)16(12)23/h5-6,10-11,15,17,27-29H,4,7-9H2,1-3H3,(H,24,30)(H,32,33)/t10-,11+,15+,17+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 481.93 g/mol, XLogP of 1.00, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 146619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).