(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C29H32N4O9S — CID 70596308

About (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70596308) has the molecular formula C29H32N4O9S and a molecular weight of 612.66 g/mol. Its IUPAC name is (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70596308
• Molecular Formula: C29H32N4O9S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.19
• IUPAC Name: (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)C3CC(O)CN3C(=O)OCc3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C29H32N4O9S/c1-29(2)22(27(39)40)33-25(38)21(26(33)43-29)31-24(37)20(16-8-10-17(34)11-9-16)30-23(36)19-12-18(35)13-32(19)28(41)42-14-15-6-4-3-5-7-15/h3-11,18-22,26,34-35H,12-14H2,1-2H3,(H,30,36)(H,31,37)(H,39,40)/t18?,19?,20?,21?,22-,26+/m0/s1
• InChIKey: HMWQMTBGKBNJIZ-KOKCMDGOSA-N
• XLogP: 0.95
• TPSA: 185.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70596308) is (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)C3CC(O)CN3C(=O)OCc3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is HMWQMTBGKBNJIZ-KOKCMDGOSA-N. The full InChI is InChI=1S/C29H32N4O9S/c1-29(2)22(27(39)40)33-25(38)21(26(33)43-29)31-24(37)20(16-8-10-17(34)11-9-16)30-23(36)19-12-18(35)13-32(19)28(41)42-14-15-6-4-3-5-7-15/h3-11,18-22,26,34-35H,12-14H2,1-2H3,(H,30,36)(H,31,37)(H,39,40)/t18?,19?,20?,21?,22-,26+/m0/s1.

What are the key properties of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 612.66 g/mol, XLogP of 0.95, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70596308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).