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

C32H47Cl2N9O7S3 — CID 88641134

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

methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 88641134) has the molecular formula C32H47Cl2N9O7S3 and a molecular weight of 836.89 g/mol. Its IUPAC name is methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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: methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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: 88641134
• Molecular Formula: C32H47Cl2N9O7S3
• Molecular Weight: 836.89 g/mol
• Exact Mass: 835.21
• IUPAC Name: methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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: COC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2N1C(=O)[C@]2(NC(=O)Cc1csc(N)n1)C1(OC(=O)OC2CCCCC2)CCCCC1.Cl.Cl
• InChI: InChI=1S/C32H45N9O7S3.2ClH/c1-39(2)14-15-40-29(36-37-38-40)51-18-20-17-49-27-32(26(44)41(27)24(20)25(43)46-3,35-23(42)16-21-19-50-28(33)34-21)31(12-8-5-9-13-31)48-30(45)47-22-10-6-4-7-11-22;;/h19,22,27H,4-18H2,1-3H3,(H2,33,34)(H,35,42);2*1H/t27-,32+;;/m0../s1
• InChIKey: QBQDPUVPMDEUCB-PZKCCVSPSA-N
• XLogP: 3.84
• TPSA: 196.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.89
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 88641134) is methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 COC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2N1C(=O)[C@]2(NC(=O)Cc1csc(N)n1)C1(OC(=O)OC2CCCCC2)CCCCC1.Cl.Cl.

What is the InChIKey of methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 QBQDPUVPMDEUCB-PZKCCVSPSA-N. The full InChI is InChI=1S/C32H45N9O7S3.2ClH/c1-39(2)14-15-40-29(36-37-38-40)51-18-20-17-49-27-32(26(44)41(27)24(20)25(43)46-3,35-23(42)16-21-19-50-28(33)34-21)31(12-8-5-9-13-31)48-30(45)47-22-10-6-4-7-11-22;;/h19,22,27H,4-18H2,1-3H3,(H2,33,34)(H,35,42);2*1H/t27-,32+;;/m0../s1.

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

methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 836.89 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-(1-cyclohexyloxycarbonyloxycyclohexyl)-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 88641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).