(6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C30H32N12O7S2 — CID 70591835

About (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70591835) has the molecular formula C30H32N12O7S2 and a molecular weight of 736.80 g/mol. Its IUPAC name is (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70591835
• Molecular Formula: C30H32N12O7S2
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.20
• IUPAC Name: (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(NC(=O)c3c[nH]c4nc(N5CCNCC5)ncc4c3=O)c3ccc(O)cc3)C(=O)N2C1
• InChI: InChI=1S/C30H32N12O7S2/c1-40-29(37-38-39-40)51-14-30(27(48)49)12-42-25(47)20(26(42)50-13-30)35-24(46)19(15-2-4-16(43)5-3-15)34-23(45)18-11-32-22-17(21(18)44)10-33-28(36-22)41-8-6-31-7-9-41/h2-5,10-11,19-20,26,31,43H,6-9,12-14H2,1H3,(H,34,45)(H,35,46)(H,48,49)(H,32,33,36,44)/t19?,20?,26-,30?/m1/s1
• InChIKey: RFYQFSVPEAOZLH-VWDUMTNSSA-N
• XLogP: -1.31
• TPSA: 253.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70591835) is (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(NC(=O)c3c[nH]c4nc(N5CCNCC5)ncc4c3=O)c3ccc(O)cc3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is RFYQFSVPEAOZLH-VWDUMTNSSA-N. The full InChI is InChI=1S/C30H32N12O7S2/c1-40-29(37-38-39-40)51-14-30(27(48)49)12-42-25(47)20(26(42)50-13-30)35-24(46)19(15-2-4-16(43)5-3-15)34-23(45)18-11-32-22-17(21(18)44)10-33-28(36-22)41-8-6-31-7-9-41/h2-5,10-11,19-20,26,31,43H,6-9,12-14H2,1H3,(H,34,45)(H,35,46)(H,48,49)(H,32,33,36,44)/t19?,20?,26-,30?/m1/s1.

What are the key properties of (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 736.80 g/mol, XLogP of -1.31, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70591835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).