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

C25H27ClN8O8S4 — CID 90987906

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

(6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90987906) has the molecular formula C25H27ClN8O8S4 and a molecular weight of 731.26 g/mol. Its IUPAC name is (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90987906
• Molecular Formula: C25H27ClN8O8S4
• Molecular Weight: 731.26 g/mol
• Exact Mass: 730.05
• IUPAC Name: (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ccncc4CSCCNC(=O)[C@@H](N)CCC(=O)O)CS[C@@H]23)c(Cl)s1
• InChI: InChI=1S/C25H27ClN8O8S4/c26-19-15(32-25(28)46-19)16(33-42)21(38)31-17-22(39)34-18(24(40)41)13(9-44-23(17)34)45-12-3-4-29-7-10(12)8-43-6-5-30-20(37)11(27)1-2-14(35)36/h3-4,7,11,16-17,23H,1-2,5-6,8-9,27H2,(H2,28,32)(H,30,37)(H,31,38)(H,35,36)(H,40,41)/t11-,16?,17+,23-/m0/s1
• InChIKey: TYRXHIDBKGZQAQ-GQJBLIIMSA-N
• XLogP: 1.61
• TPSA: 260.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.26
LogP ≤ 5	1.61
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)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90987906) is (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ccncc4CSCCNC(=O)[C@@H](N)CCC(=O)O)CS[C@@H]23)c(Cl)s1.

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

The InChIKey is TYRXHIDBKGZQAQ-GQJBLIIMSA-N. The full InChI is InChI=1S/C25H27ClN8O8S4/c26-19-15(32-25(28)46-19)16(33-42)21(38)31-17-22(39)34-18(24(40)41)13(9-44-23(17)34)45-12-3-4-29-7-10(12)8-43-6-5-30-20(37)11(27)1-2-14(35)36/h3-4,7,11,16-17,23H,1-2,5-6,8-9,27H2,(H2,28,32)(H,30,37)(H,31,38)(H,35,36)(H,40,41)/t11-,16?,17+,23-/m0/s1.

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

(6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 731.26 g/mol, XLogP of 1.61, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90987906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).