(6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H36N10O8S2 — CID 54301726

About (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54301726) has the molecular formula C35H36N10O8S2 and a molecular weight of 788.87 g/mol. Its IUPAC name is (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54301726
• Molecular Formula: C35H36N10O8S2
• Molecular Weight: 788.87 g/mol
• Exact Mass: 788.22
• IUPAC Name: (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)N(C(=O)[C@@H](C)N)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)C3C(=O)N4C(C(=O)O)=C(CSc5nnnn5C)CS[C@@H]34)c(=O)[nH]2)cc1
• InChI: InChI=1S/C35H36N10O8S2/c1-17(36)30(49)44(18(2)46)23-9-4-19(5-10-23)25-13-8-21(29(48)38-25)14-43(31(50)26(37)20-6-11-24(47)12-7-20)28-32(51)45-27(34(52)53)22(15-54-33(28)45)16-55-35-39-40-41-42(35)3/h4-13,17,26,28,33,47H,14-16,36-37H2,1-3H3,(H,38,48)(H,52,53)/t17-,26?,28?,33+/m1/s1
• InChIKey: SERKPPMWXFRFNP-LPMCIJBPSA-N
• XLogP: 0.94
• TPSA: 264.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.87
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54301726) is (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)N(C(=O)[C@@H](C)N)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)C3C(=O)N4C(C(=O)O)=C(CSc5nnnn5C)CS[C@@H]34)c(=O)[nH]2)cc1.

What is the InChIKey of (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SERKPPMWXFRFNP-LPMCIJBPSA-N. The full InChI is InChI=1S/C35H36N10O8S2/c1-17(36)30(49)44(18(2)46)23-9-4-19(5-10-23)25-13-8-21(29(48)38-25)14-43(31(50)26(37)20-6-11-24(47)12-7-20)28-32(51)45-27(34(52)53)22(15-54-33(28)45)16-55-35-39-40-41-42(35)3/h4-13,17,26,28,33,47H,14-16,36-37H2,1-3H3,(H,38,48)(H,52,53)/t17-,26?,28?,33+/m1/s1.

What are the key properties of (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 788.87 g/mol, XLogP of 0.94, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54301726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).