(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C26H30N2O8S — CID 52918095

IUPAC(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(OC(=O)NCC(O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N2O8S/c1-25(2,17-12-10-16(11-13-17)15-8-6-5-7-9-15)36-24(33)27-14-18(29)19-21(30)28-20(23(31)32)26(3,4)37(34,35)22(19)28/h5-13,18-20,22,29H,14H2,1-4H3,(H,27,33)(H,31,32)/t18?,19-,20+,22-/m1/s1
InChIKeyUSRCKXNHLZSBBE-RKKYOWQMSA-N
MW530.60 g/mol
LogP2.12
Rot. Bonds7

About (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 52918095) has the molecular formula C26H30N2O8S and a molecular weight of 530.60 g/mol. Its IUPAC name is (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID52918095
Molecular FormulaC26H30N2O8S
Molecular Weight530.60 g/mol
Exact Mass530.17
IUPAC Name(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(OC(=O)NCC(O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N2O8S/c1-25(2,17-12-10-16(11-13-17)15-8-6-5-7-9-15)36-24(33)27-14-18(29)19-21(30)28-20(23(31)32)26(3,4)37(34,35)22(19)28/h5-13,18-20,22,29H,14H2,1-4H3,(H,27,33)(H,31,32)/t18?,19-,20+,22-/m1/s1
InChIKeyUSRCKXNHLZSBBE-RKKYOWQMSA-N
XLogP2.12
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 52918095) is (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(OC(=O)NCC(O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is USRCKXNHLZSBBE-RKKYOWQMSA-N. The full InChI is InChI=1S/C26H30N2O8S/c1-25(2,17-12-10-16(11-13-17)15-8-6-5-7-9-15)36-24(33)27-14-18(29)19-21(30)28-20(23(31)32)26(3,4)37(34,35)22(19)28/h5-13,18-20,22,29H,14H2,1-4H3,(H,27,33)(H,31,32)/t18?,19-,20+,22-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 52918095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).