sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H29N10NaO9S3 — CID 70529511

About sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70529511) has the molecular formula C27H29N10NaO9S3 and a molecular weight of 756.78 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70529511
• Molecular Formula: C27H29N10NaO9S3
• Molecular Weight: 756.78 g/mol
• Exact Mass: 756.12
• IUPAC Name: sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)N(c1cnc(NCCCO)[nH]c1=O)C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSC3=CNN(NC=O)S3)CS[C@@H]12)c1ccc(O)cc1.[Na+]
• InChI: InChI=1S/C27H30N10O9S3.Na/c28-26(46)35(16-8-30-27(34-21(16)41)29-6-1-7-38)19(13-2-4-15(40)5-3-13)22(42)33-18-23(43)36-20(25(44)45)14(11-48-24(18)36)10-47-17-9-31-37(49-17)32-12-39;/h2-5,8-9,12,18-19,24,31,38,40H,1,6-7,10-11H2,(H2,28,46)(H,32,39)(H,33,42)(H,44,45)(H2,29,30,34,41);/q;+1/p-1/t18?,19?,24-;/m0./s1
• InChIKey: GAFLMBKDVFKULC-GPUHNUDYSA-M
• XLogP: -5.03
• TPSA: 278.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.78
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70529511) is sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)N(c1cnc(NCCCO)[nH]c1=O)C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSC3=CNN(NC=O)S3)CS[C@@H]12)c1ccc(O)cc1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GAFLMBKDVFKULC-GPUHNUDYSA-M. The full InChI is InChI=1S/C27H30N10O9S3.Na/c28-26(46)35(16-8-30-27(34-21(16)41)29-6-1-7-38)19(13-2-4-15(40)5-3-13)22(42)33-18-23(43)36-20(25(44)45)14(11-48-24(18)36)10-47-17-9-31-37(49-17)32-12-39;/h2-5,8-9,12,18-19,24,31,38,40H,1,6-7,10-11H2,(H2,28,46)(H,32,39)(H,33,42)(H,44,45)(H2,29,30,34,41);/q;+1/p-1/t18?,19?,24-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 756.78 g/mol, XLogP of -5.03, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70529511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).