(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-carboxylic acid

C25H29N3O11S — CID 6912218

IUPAC(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-carboxylic acid
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
InChIInChI=1S/C25H29N3O11S/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)/b17-10-/t16-,24-,25+/m1/s1
InChIKeyBVOBPJWSXSKGOO-MYWSHXOVSA-N
MW579.58 g/mol
LogP0.22
Rot. Bonds13

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 6912218) has the molecular formula C25H29N3O11S and a molecular weight of 579.58 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID6912218
Molecular FormulaC25H29N3O11S
Molecular Weight579.58 g/mol
Exact Mass579.15
IUPAC Name(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-carboxylic acid
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
InChIInChI=1S/C25H29N3O11S/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)/b17-10-/t16-,24-,25+/m1/s1
InChIKeyBVOBPJWSXSKGOO-MYWSHXOVSA-N
XLogP0.22
TPSA215.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 6912218) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid 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.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is BVOBPJWSXSKGOO-MYWSHXOVSA-N. The full InChI is InChI=1S/C25H29N3O11S/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)/b17-10-/t16-,24-,25+/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 0.22, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 6912218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).