[3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C31H44N8O8S2 — CID 168891683

IUPAC[3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
SMILESCC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CCC(C(C)(C)N)CC3)ccc2O1
InChIInChI=1S/C31H44N8O8S2/c1-16(22-12-6-17-14-18(7-13-23(17)45-22)26(32)35-20-10-8-19(9-11-20)30(2,3)34)46-38-24(21-15-48-29(33)36-21)27(40)37-25-28(41)39(31(25,4)5)47-49(42,43)44/h7,13-16,19-20,22,25H,6,8-12,34H2,1-5H3,(H2,32,35)(H2,33,36)(H,37,40)(H,42,43,44)/b38-24-
InChIKeyJEYZHGSQYPUNLR-CKJBABAKSA-N
MW720.88 g/mol
LogP2.07
Rot. Bonds11

About [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 168891683) has the molecular formula C31H44N8O8S2 and a molecular weight of 720.88 g/mol. Its IUPAC name is [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
PubChem CID168891683
Molecular FormulaC31H44N8O8S2
Molecular Weight720.88 g/mol
Exact Mass720.27
IUPAC Name[3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
SMILESCC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CCC(C(C)(C)N)CC3)ccc2O1
InChIInChI=1S/C31H44N8O8S2/c1-16(22-12-6-17-14-18(7-13-23(17)45-22)26(32)35-20-10-8-19(9-11-20)30(2,3)34)46-38-24(21-15-48-29(33)36-21)27(40)37-25-28(41)39(31(25,4)5)47-49(42,43)44/h7,13-16,19-20,22,25H,6,8-12,34H2,1-5H3,(H2,32,35)(H2,33,36)(H,37,40)(H,42,43,44)/b38-24-
InChIKeyJEYZHGSQYPUNLR-CKJBABAKSA-N
XLogP2.07
TPSA247.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The IUPAC name of [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 168891683) is [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.
What is the SMILES notation for [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The canonical SMILES for [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CCC(C(C)(C)N)CC3)ccc2O1.
What is the InChIKey of [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The InChIKey is JEYZHGSQYPUNLR-CKJBABAKSA-N. The full InChI is InChI=1S/C31H44N8O8S2/c1-16(22-12-6-17-14-18(7-13-23(17)45-22)26(32)35-20-10-8-19(9-11-20)30(2,3)34)46-38-24(21-15-48-29(33)36-21)27(40)37-25-28(41)39(31(25,4)5)47-49(42,43)44/h7,13-16,19-20,22,25H,6,8-12,34H2,1-5H3,(H2,32,35)(H2,33,36)(H,37,40)(H,42,43,44)/b38-24-.
What are the key properties of [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
[3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 720.88 g/mol, XLogP of 2.07, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2Z)-2-[1-[6-[N'-[4-(2-aminopropan-2-yl)cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 168891683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).