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

C25H28N3NaO12S — CID 23702780

IUPACsodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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)c(O)c1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H29N3O12S.Na/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33;/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35);/q;+1/p-1/b17-9-;/t14?,24-,25+;/m1./s1
InChIKeyJBWQJPNICCTFQU-JWGIKPAYSA-M
MW617.57 g/mol
LogP-4.41
Rot. Bonds13

About sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23702780) has the molecular formula C25H28N3NaO12S and a molecular weight of 617.57 g/mol. Its IUPAC name is sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23702780
Molecular FormulaC25H28N3NaO12S
Molecular Weight617.57 g/mol
Exact Mass617.13
IUPAC Namesodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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)c(O)c1)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H29N3O12S.Na/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33;/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35);/q;+1/p-1/b17-9-;/t14?,24-,25+;/m1./s1
InChIKeyJBWQJPNICCTFQU-JWGIKPAYSA-M
XLogP-4.41
TPSA238.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 5-4.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23702780) is sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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)c(O)c1)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]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JBWQJPNICCTFQU-JWGIKPAYSA-M. The full InChI is InChI=1S/C25H29N3O12S.Na/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33;/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35);/q;+1/p-1/b17-9-;/t14?,24-,25+;/m1./s1.
What are the key properties of sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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 617.57 g/mol, XLogP of -4.41, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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 23702780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).