(6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H27N3O13S2 — CID 139589089

IUPAC(6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)/C=C/c3ccc(OS(=O)(=O)O)cc3)CS[C@H]21
InChIInChI=1S/C24H27N3O13S2/c1-38-24(26-17(28)4-2-3-16(25)20(30)31)22(34)27-19(21(32)33)14(12-41-23(24)27)11-39-18(29)10-7-13-5-8-15(9-6-13)40-42(35,36)37/h5-10,16,23H,2-4,11-12,25H2,1H3,(H,26,28)(H,30,31)(H,32,33)(H,35,36,37)/b10-7+/t16-,23+,24+/m1/s1
InChIKeyWZUOYYCVBUQXEE-QDQQHJAUSA-N
MW629.62 g/mol
LogP-0.28
Rot. Bonds14

About (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139589089) has the molecular formula C24H27N3O13S2 and a molecular weight of 629.62 g/mol. Its IUPAC name is (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139589089
Molecular FormulaC24H27N3O13S2
Molecular Weight629.62 g/mol
Exact Mass629.10
IUPAC Name(6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)/C=C/c3ccc(OS(=O)(=O)O)cc3)CS[C@H]21
InChIInChI=1S/C24H27N3O13S2/c1-38-24(26-17(28)4-2-3-16(25)20(30)31)22(34)27-19(21(32)33)14(12-41-23(24)27)11-39-18(29)10-7-13-5-8-15(9-6-13)40-42(35,36)37/h5-10,16,23H,2-4,11-12,25H2,1H3,(H,26,28)(H,30,31)(H,32,33)(H,35,36,37)/b10-7+/t16-,23+,24+/m1/s1
InChIKeyWZUOYYCVBUQXEE-QDQQHJAUSA-N
XLogP-0.28
TPSA249.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139589089) is (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)/C=C/c3ccc(OS(=O)(=O)O)cc3)CS[C@H]21.
What is the InChIKey of (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WZUOYYCVBUQXEE-QDQQHJAUSA-N. The full InChI is InChI=1S/C24H27N3O13S2/c1-38-24(26-17(28)4-2-3-16(25)20(30)31)22(34)27-19(21(32)33)14(12-41-23(24)27)11-39-18(29)10-7-13-5-8-15(9-6-13)40-42(35,36)37/h5-10,16,23H,2-4,11-12,25H2,1H3,(H,26,28)(H,30,31)(H,32,33)(H,35,36,37)/b10-7+/t16-,23+,24+/m1/s1.
What are the key properties of (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 629.62 g/mol, XLogP of -0.28, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-[[(E)-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139589089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).