[(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate

C20H32N6O5S — CID 169080289

IUPAC[(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1C(=O)N2C1C(S)C(C)(C)[C@H]2C(=O)NCCCn1cc(CO)nn1
InChIInChI=1S/C20H32N6O5S/c1-19(2,3)22-18(30)31-13-12-15(32)20(4,5)14(26(12)17(13)29)16(28)21-7-6-8-25-9-11(10-27)23-24-25/h9,12-15,27,32H,6-8,10H2,1-5H3,(H,21,28)(H,22,30)/t12?,13-,14-,15?/m1/s1
InChIKeyGNRSDDZNULXDKE-PIOWNMBXSA-N
MW468.58 g/mol
LogP0.09
Rot. Bonds7

About [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate

[(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate (PubChem CID 169080289) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate
PubChem CID169080289
Molecular FormulaC20H32N6O5S
Molecular Weight468.58 g/mol
Exact Mass468.22
IUPAC Name[(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1C(=O)N2C1C(S)C(C)(C)[C@H]2C(=O)NCCCn1cc(CO)nn1
InChIInChI=1S/C20H32N6O5S/c1-19(2,3)22-18(30)31-13-12-15(32)20(4,5)14(26(12)17(13)29)16(28)21-7-6-8-25-9-11(10-27)23-24-25/h9,12-15,27,32H,6-8,10H2,1-5H3,(H,21,28)(H,22,30)/t12?,13-,14-,15?/m1/s1
InChIKeyGNRSDDZNULXDKE-PIOWNMBXSA-N
XLogP0.09
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate
CID 169080292
N-(tert-butylcarbamoyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 55067228
tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate
CID 121231514
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate
CID 140807003
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid
CID 156802536
[1-[3-[ethoxy(dihydroxy)silyl]propyl]triazol-4-yl]methanol
CID 101428364
6-[4-[(tert-butylamino)methyl]triazol-1-yl]hexan-1-ol
CID 107707372
3-[4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 79358090
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate (CID 169080289) is [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1C(=O)N2C1C(S)C(C)(C)[C@H]2C(=O)NCCCn1cc(CO)nn1.
What is the InChIKey of [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate?
The InChIKey is GNRSDDZNULXDKE-PIOWNMBXSA-N. The full InChI is InChI=1S/C20H32N6O5S/c1-19(2,3)22-18(30)31-13-12-15(32)20(4,5)14(26(12)17(13)29)16(28)21-7-6-8-25-9-11(10-27)23-24-25/h9,12-15,27,32H,6-8,10H2,1-5H3,(H,21,28)(H,22,30)/t12?,13-,14-,15?/m1/s1.
What are the key properties of [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate?
[(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate has a molecular weight of 468.58 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-[3-[4-(hydroxymethyl)triazol-1-yl]propylcarbamoyl]-3,3-dimethyl-7-oxo-4-sulfanyl-1-azabicyclo[3.2.0]heptan-6-yl] N-tert-butylcarbamate is sourced from PubChem (CID 169080289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).