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

C25H28N3NaO14S2 — CID 23702778

IUPACsodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/C(=C\c1ccc(OS(=O)(=O)O)cc1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H29N3O14S2.Na/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31;/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38);/q;+1/p-1/b17-10-;/t16?,24-,25+;/m1./s1
InChIKeyRGEARSFHQFORKA-OZFKEBCOSA-M
MW681.63 g/mol
LogP-4.64
Rot. Bonds15

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

sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23702778) has the molecular formula C25H28N3NaO14S2 and a molecular weight of 681.63 g/mol. Its IUPAC name is sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23702778
Molecular FormulaC25H28N3NaO14S2
Molecular Weight681.63 g/mol
Exact Mass681.09
IUPAC Namesodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/C(=C\c1ccc(OS(=O)(=O)O)cc1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H29N3O14S2.Na/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31;/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38);/q;+1/p-1/b17-10-;/t16?,24-,25+;/m1./s1
InChIKeyRGEARSFHQFORKA-OZFKEBCOSA-M
XLogP-4.64
TPSA261.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.63
LogP ≤ 5-4.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23702778) is sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/C(=C\c1ccc(OS(=O)(=O)O)cc1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RGEARSFHQFORKA-OZFKEBCOSA-M. The full InChI is InChI=1S/C25H29N3O14S2.Na/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31;/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38);/q;+1/p-1/b17-10-;/t16?,24-,25+;/m1./s1.
What are the key properties of sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 681.63 g/mol, XLogP of -4.64, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23702778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).