(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

C22H29N3O7 — CID 146619494

IUPAC(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
SMILESCc1c(C(=O)NCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)ccc(O)c1O
InChIInChI=1S/C22H29N3O7/c1-10-14(18(22(31)32)25-17(10)16(12(3)26)21(25)30)9-24(4)8-7-23-20(29)13-5-6-15(27)19(28)11(13)2/h5-6,10,12,16-17,26-28H,7-9H2,1-4H3,(H,23,29)(H,31,32)/t10-,12+,16+,17+/m0/s1
InChIKeyOUTXYNBCKVEORY-ZSRFRPKPSA-N
MW447.49 g/mol
LogP0.26
Rot. Bonds8

About (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

(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 (PubChem CID 146619494) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146619494
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name(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
SMILESCc1c(C(=O)NCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)ccc(O)c1O
InChIInChI=1S/C22H29N3O7/c1-10-14(18(22(31)32)25-17(10)16(12(3)26)21(25)30)9-24(4)8-7-23-20(29)13-5-6-15(27)19(28)11(13)2/h5-6,10,12,16-17,26-28H,7-9H2,1-4H3,(H,23,29)(H,31,32)/t10-,12+,16+,17+/m0/s1
InChIKeyOUTXYNBCKVEORY-ZSRFRPKPSA-N
XLogP0.26
TPSA150.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.26
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)NCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)ccc(O)c1O.
What is the InChIKey of (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?
The InChIKey is OUTXYNBCKVEORY-ZSRFRPKPSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-10-14(18(22(31)32)25-17(10)16(12(3)26)21(25)30)9-24(4)8-7-23-20(29)13-5-6-15(27)19(28)11(13)2/h5-6,10,12,16-17,26-28H,7-9H2,1-4H3,(H,23,29)(H,31,32)/t10-,12+,16+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.49 g/mol, XLogP of 0.26, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146619494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).