(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

C21H27N3O7 — CID 163504994

IUPAC(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
SMILESCC1C(CN(C)CCNC(=O)c2ccc(O)c(O)c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
InChIInChI=1S/C21H27N3O7/c1-10-13(18(21(30)31)24-17(10)16(11(2)25)20(24)29)9-23(3)7-6-22-19(28)12-4-5-14(26)15(27)8-12/h4-5,8,10-11,16-17,25-27H,6-7,9H2,1-3H3,(H,22,28)(H,30,31)/t10?,11-,16-,17-/m1/s1
InChIKeyCXVNIOLTJPSVQM-JUKQTHIUSA-N
MW433.46 g/mol
LogP-0.04
Rot. Bonds8

About (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

(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 (PubChem CID 163504994) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163504994
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(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
SMILESCC1C(CN(C)CCNC(=O)c2ccc(O)c(O)c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
InChIInChI=1S/C21H27N3O7/c1-10-13(18(21(30)31)24-17(10)16(11(2)25)20(24)29)9-23(3)7-6-22-19(28)12-4-5-14(26)15(27)8-12/h4-5,8,10-11,16-17,25-27H,6-7,9H2,1-3H3,(H,22,28)(H,30,31)/t10?,11-,16-,17-/m1/s1
InChIKeyCXVNIOLTJPSVQM-JUKQTHIUSA-N
XLogP-0.04
TPSA150.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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,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
(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
(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-[[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
3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
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
N-[2-[cyclopentyl(methyl)amino]ethyl]-3,4-dihydroxybenzamide
CID 103956034
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18395114
3-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434361
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C(CN(C)CCNC(=O)c2ccc(O)c(O)c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is CXVNIOLTJPSVQM-JUKQTHIUSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-10-13(18(21(30)31)24-17(10)16(11(2)25)20(24)29)9-23(3)7-6-22-19(28)12-4-5-14(26)15(27)8-12/h4-5,8,10-11,16-17,25-27H,6-7,9H2,1-3H3,(H,22,28)(H,30,31)/t10?,11-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.46 g/mol, XLogP of -0.04, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163504994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).