N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H42N8O8S3 — CID 11563950

About N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11563950) has the molecular formula C30H42N8O8S3 and a molecular weight of 738.91 g/mol. Its IUPAC name is N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11563950
• Molecular Formula: C30H42N8O8S3
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.23
• IUPAC Name: N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C1CCC(NCCNC2CCCC2)C1.O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C18H18N6O8S3.C12H24N2/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);11-14H,1-10H2/t11?,13-,16?;/m1./s1
• InChIKey: HIPDECXYLVNETN-ISSWHSOMSA-N
• XLogP: 1.13
• TPSA: 228.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11563950) is N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C1CCC(NCCNC2CCCC2)C1.O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12.

What is the InChIKey of N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HIPDECXYLVNETN-ISSWHSOMSA-N. The full InChI is InChI=1S/C18H18N6O8S3.C12H24N2/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);11-14H,1-10H2/t11?,13-,16?;/m1./s1.

What are the key properties of N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 738.91 g/mol, XLogP of 1.13, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11563950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).