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

C25H28N3NaO11S — CID 23667557

IUPACsodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/C(=C\c1ccc(O)cc1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCC[C@@H](N)C(=O)O)(OC)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H29N3O11S.Na/c1-37-17(10-13-6-8-15(29)9-7-13)22(35)39-11-14-12-40-24-25(38-2,23(36)28(24)19(14)21(33)34)27-18(30)5-3-4-16(26)20(31)32;/h6-10,16,24,29H,3-5,11-12,26H2,1-2H3,(H,27,30)(H,31,32)(H,33,34);/q;+1/p-1/b17-10-;/t16-,24-,25+;/m1./s1
InChIKeyBQXQRLYHSUHIJT-GHKNSDMNSA-M
MW601.57 g/mol
LogP-4.11
Rot. Bonds13

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

sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23667557) has the molecular formula C25H28N3NaO11S and a molecular weight of 601.57 g/mol. Its IUPAC name is sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23667557
Molecular FormulaC25H28N3NaO11S
Molecular Weight601.57 g/mol
Exact Mass601.13
IUPAC Namesodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/C(=C\c1ccc(O)cc1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCC[C@@H](N)C(=O)O)(OC)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H29N3O11S.Na/c1-37-17(10-13-6-8-15(29)9-7-13)22(35)39-11-14-12-40-24-25(38-2,23(36)28(24)19(14)21(33)34)27-18(30)5-3-4-16(26)20(31)32;/h6-10,16,24,29H,3-5,11-12,26H2,1-2H3,(H,27,30)(H,31,32)(H,33,34);/q;+1/p-1/b17-10-;/t16-,24-,25+;/m1./s1
InChIKeyBQXQRLYHSUHIJT-GHKNSDMNSA-M
XLogP-4.11
TPSA217.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 5-4.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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

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Related Compounds

CID 6912218
CID 6912218
CID 20054862
CID 20054862
CID 23702778
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CID 155554184
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CID 73673715
CID 73673715
CID 90148189
CID 90148189
CID 23702780
CID 23702780
CID 155525508
CID 155525508
CID 155536183
CID 155536183
CID 155555517
CID 155555517
CID 6913748
CID 6913748
CID 139589089
CID 139589089

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23667557) is sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/C(=C\c1ccc(O)cc1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCC[C@@H](N)C(=O)O)(OC)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BQXQRLYHSUHIJT-GHKNSDMNSA-M. The full InChI is InChI=1S/C25H29N3O11S.Na/c1-37-17(10-13-6-8-15(29)9-7-13)22(35)39-11-14-12-40-24-25(38-2,23(36)28(24)19(14)21(33)34)27-18(30)5-3-4-16(26)20(31)32;/h6-10,16,24,29H,3-5,11-12,26H2,1-2H3,(H,27,30)(H,31,32)(H,33,34);/q;+1/p-1/b17-10-;/t16-,24-,25+;/m1./s1.
What are the key properties of sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 601.57 g/mol, XLogP of -4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23667557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).