(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C38H42N6O10S — CID 54050846

About (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54050846) has the molecular formula C38H42N6O10S and a molecular weight of 774.85 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54050846
• Molecular Formula: C38H42N6O10S
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.27
• IUPAC Name: (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCC(=O)OC1CN[C@H](C(=O)N(C(C)=O)c2ccc(-c3ccc(CN(C(=O)C(N)c4ccc(O)cc4)[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)c(=O)[nH]3)cc2)C1
• InChI: InChI=1S/C38H42N6O10S/c1-5-28(47)54-25-16-27(40-17-25)33(49)43(19(2)45)23-11-6-20(7-12-23)26-15-10-22(32(48)41-26)18-42(34(50)29(39)21-8-13-24(46)14-9-21)30-35(51)44-31(37(52)53)38(3,4)55-36(30)44/h6-15,25,27,29-31,36,40,46H,5,16-18,39H2,1-4H3,(H,41,48)(H,52,53)/t25?,27-,29?,30+,31-,36+/m0/s1
• InChIKey: LSTJELMOXPQSAM-OQVZJZQDSA-N
• XLogP: 1.85
• TPSA: 232.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54050846) is (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)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,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCC(=O)OC1CN[C@H](C(=O)N(C(C)=O)c2ccc(-c3ccc(CN(C(=O)C(N)c4ccc(O)cc4)[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)c(=O)[nH]3)cc2)C1.

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

The InChIKey is LSTJELMOXPQSAM-OQVZJZQDSA-N. The full InChI is InChI=1S/C38H42N6O10S/c1-5-28(47)54-25-16-27(40-17-25)33(49)43(19(2)45)23-11-6-20(7-12-23)26-15-10-22(32(48)41-26)18-42(34(50)29(39)21-8-13-24(46)14-9-21)30-35(51)44-31(37(52)53)38(3,4)55-36(30)44/h6-15,25,27,29-31,36,40,46H,5,16-18,39H2,1-4H3,(H,41,48)(H,52,53)/t25?,27-,29?,30+,31-,36+/m0/s1.

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

(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 774.85 g/mol, XLogP of 1.85, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54050846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).