(2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one

C33H36N2O3S — CID 10840185

IUPAC(2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](CN=C(c1ccccc1)c1ccccc1)Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C33H36N2O3S/c1-32(2)28-18-19-33(32)23-39(37,38)35(29(33)21-28)31(36)27(20-24-12-6-3-7-13-24)22-34-30(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-29H,18-23H2,1-2H3/t27-,28-,29-,33-/m1/s1
InChIKeyWKEXBJQYOXOQOA-OZLMZZSTSA-N
MW540.73 g/mol
LogP5.75
Rot. Bonds7

About (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one

(2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one (PubChem CID 10840185) has the molecular formula C33H36N2O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
PubChem CID10840185
Molecular FormulaC33H36N2O3S
Molecular Weight540.73 g/mol
Exact Mass540.24
IUPAC Name(2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](CN=C(c1ccccc1)c1ccccc1)Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C33H36N2O3S/c1-32(2)28-18-19-33(32)23-39(37,38)35(29(33)21-28)31(36)27(20-24-12-6-3-7-13-24)22-34-30(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-29H,18-23H2,1-2H3/t27-,28-,29-,33-/m1/s1
InChIKeyWKEXBJQYOXOQOA-OZLMZZSTSA-N
XLogP5.75
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
The IUPAC name of (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one (CID 10840185) is (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](CN=C(c1ccccc1)c1ccccc1)Cc1ccccc1)[C@@H]3C2.
What is the InChIKey of (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
The InChIKey is WKEXBJQYOXOQOA-OZLMZZSTSA-N. The full InChI is InChI=1S/C33H36N2O3S/c1-32(2)28-18-19-33(32)23-39(37,38)35(29(33)21-28)31(36)27(20-24-12-6-3-7-13-24)22-34-30(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-29H,18-23H2,1-2H3/t27-,28-,29-,33-/m1/s1.
What are the key properties of (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
(2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one has a molecular weight of 540.73 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(benzhydrylideneamino)methyl]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 10840185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).