2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

C27H39Cl2N9O7S3 — CID 88731804

About 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (PubChem CID 88731804) has the molecular formula C27H39Cl2N9O7S3 and a molecular weight of 768.77 g/mol. Its IUPAC name is 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• PubChem CID: 88731804
• Molecular Formula: C27H39Cl2N9O7S3
• Molecular Weight: 768.77 g/mol
• Exact Mass: 767.15
• IUPAC Name: 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• SMILES: CN(C)CCn1nnnc1SCC1=C(C(=O)OCCOC(=O)OC2CCCCC2)N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1.Cl.Cl
• InChI: InChI=1S/C27H37N9O7S3.2ClH/c1-34(2)8-9-35-26(31-32-33-35)46-14-16-13-44-23-20(30-19(37)12-17-15-45-25(28)29-17)22(38)36(23)21(16)24(39)41-10-11-42-27(40)43-18-6-4-3-5-7-18;;/h15,18,20,23H,3-14H2,1-2H3,(H2,28,29)(H,30,37);2*1H/t20-,23-;;/m0../s1
• InChIKey: MLKRDXZPKPOKAV-KBVFCZPLSA-N
• XLogP: 2.13
• TPSA: 196.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The IUPAC name of 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (CID 88731804) is 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

What is the SMILES notation for 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The canonical SMILES for 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is CN(C)CCn1nnnc1SCC1=C(C(=O)OCCOC(=O)OC2CCCCC2)N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1.Cl.Cl.

What is the InChIKey of 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The InChIKey is MLKRDXZPKPOKAV-KBVFCZPLSA-N. The full InChI is InChI=1S/C27H37N9O7S3.2ClH/c1-34(2)8-9-35-26(31-32-33-35)46-14-16-13-44-23-20(30-19(37)12-17-15-45-25(28)29-17)22(38)36(23)21(16)24(39)41-10-11-42-27(40)43-18-6-4-3-5-7-18;;/h15,18,20,23H,3-14H2,1-2H3,(H2,28,29)(H,30,37);2*1H/t20-,23-;;/m0../s1.

What are the key properties of 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride has a molecular weight of 768.77 g/mol, XLogP of 2.13, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 88731804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).