(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H26ClN9O7S4 — CID 91273073

About (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91273073) has the molecular formula C24H26ClN9O7S4 and a molecular weight of 716.25 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91273073
• Molecular Formula: C24H26ClN9O7S4
• Molecular Weight: 716.25 g/mol
• Exact Mass: 715.05
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)C[C@H](N)C(=O)NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@@H]2SC1
• InChI: InChI=1S/C24H26ClN9O7S4/c25-18-14(32-24(28)45-18)15(33-41)20(37)31-16-21(38)34-17(23(39)40)12(8-43-22(16)34)44-11-1-2-29-6-9(11)7-42-4-3-30-19(36)10(26)5-13(27)35/h1-2,6,10,15-16,22H,3-5,7-8,26H2,(H2,27,35)(H2,28,32)(H,30,36)(H,31,37)(H,39,40)/t10-,15?,16+,22-/m0/s1
• InChIKey: ASMATIQXUSLSSX-SWKPILFASA-N
• XLogP: 0.62
• TPSA: 266.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.25
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91273073) is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)C[C@H](N)C(=O)NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ASMATIQXUSLSSX-SWKPILFASA-N. The full InChI is InChI=1S/C24H26ClN9O7S4/c25-18-14(32-24(28)45-18)15(33-41)20(37)31-16-21(38)34-17(23(39)40)12(8-43-22(16)34)44-11-1-2-29-6-9(11)7-42-4-3-30-19(36)10(26)5-13(27)35/h1-2,6,10,15-16,22H,3-5,7-8,26H2,(H2,27,35)(H2,28,32)(H,30,36)(H,31,37)(H,39,40)/t10-,15?,16+,22-/m0/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 716.25 g/mol, XLogP of 0.62, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91273073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).