tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate

C28H42N3O4+ — CID 57312227

IUPACtert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate
SMILESCCCC(CC(=O)OC(C)(C)C)C(=O)N[C@H]1CC2C=[N+](CCCCCCNC1=O)c1ccccc12
InChIInChI=1S/C28H41N3O4/c1-5-12-20(18-25(32)35-28(2,3)4)26(33)30-23-17-21-19-31(24-14-9-8-13-22(21)24)16-11-7-6-10-15-29-27(23)34/h8-9,13-14,19-21,23H,5-7,10-12,15-18H2,1-4H3,(H-,29,30,33,34)/p+1/t20?,21?,23-/m0/s1
InChIKeyLWRLZTLYROYRFH-BBHUYCHWSA-O
MW484.66 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate

tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate (PubChem CID 57312227) has the molecular formula C28H42N3O4+ and a molecular weight of 484.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate
PubChem CID57312227
Molecular FormulaC28H42N3O4+
Molecular Weight484.66 g/mol
Exact Mass484.32
IUPAC Nametert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate
SMILESCCCC(CC(=O)OC(C)(C)C)C(=O)N[C@H]1CC2C=[N+](CCCCCCNC1=O)c1ccccc12
InChIInChI=1S/C28H41N3O4/c1-5-12-20(18-25(32)35-28(2,3)4)26(33)30-23-17-21-19-31(24-14-9-8-13-22(21)24)16-11-7-6-10-15-29-27(23)34/h8-9,13-14,19-21,23H,5-7,10-12,15-18H2,1-4H3,(H-,29,30,33,34)/p+1/t20?,21?,23-/m0/s1
InChIKeyLWRLZTLYROYRFH-BBHUYCHWSA-O
XLogP4.21
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate?
The IUPAC name of tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate (CID 57312227) is tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate is CCCC(CC(=O)OC(C)(C)C)C(=O)N[C@H]1CC2C=[N+](CCCCCCNC1=O)c1ccccc12.
What is the InChIKey of tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate?
The InChIKey is LWRLZTLYROYRFH-BBHUYCHWSA-O. The full InChI is InChI=1S/C28H41N3O4/c1-5-12-20(18-25(32)35-28(2,3)4)26(33)30-23-17-21-19-31(24-14-9-8-13-22(21)24)16-11-7-6-10-15-29-27(23)34/h8-9,13-14,19-21,23H,5-7,10-12,15-18H2,1-4H3,(H-,29,30,33,34)/p+1/t20?,21?,23-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate?
tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate has a molecular weight of 484.66 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate is sourced from PubChem (CID 57312227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).